Nitidine Chloride
PubChem CID: 25659
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| Compound Synonyms | Nitidine chloride, 13063-04-2, Nitidine, chloride, Nitidine (chloride), 2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chloride, XO8WQL69T8, NSC-146397, (1,3)-BENZODIOXOLO(5,6-c)PHENANTHRIDINIUM, 2,3-DIMETHOXY-12-METHYL-, CHLORIDE, NSC146397, UNII-XO8WQL69T8, 13063-04-2 (CHLORIDE), 2,3-Dimethoxy-12-methyl-(1,3)-benzodioxolo(5,6-c)phenanthridinium chloride, [1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride (1:1), 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, chloride, 1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDINIUM, 2,3-DIMETHOXY-12-METHYL-, CHLORIDE (1:1), Nitidine-Chloride, 2,3-dimethoxy-12-methyl-(1,3)benzodioxolo(5,6-c)phenanthridin-12-ium, chloride, [1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride (1:1), Nitidine, chloride (6CI,7CI,8CI), [1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride (9CI), NSC 146397, Nitidine, chloride (8CI), CHEMBL8443, SCHEMBL420918, Nitidine (chloride) (Standard), HY-N0498R, DTXSID50926842, HY-N0498, MFCD01659688, AKOS016003480, CCG-268448, FN65676, 2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]-benzo[1,2-c]phenanthridin-12-ium chloride, AS-73875, DB-050205, CS-0009022, WLN: T G6 D6 C665 EK SO UO THJ E1 IO1 JO1 &G, [1,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, chloride, 2,3-Dimethoxy-12-methyl-9H-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium chloride, 16,17-DIMETHOXY-21-METHYL-5,7-DIOXA-21-AZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]HENICOSA-1(13),2(10),3,8,11,14(19),15,17,20-NONAEN-21-IUM CHLORIDE, 2,3-Dimethoxy-12-methyl-[1,3]dioxolo[4\',5\':4,5]benzo[1,2-c]phenanthridin-12-ium chloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccc[n+]C)ccc6cc%10OC)))))cccc6ccOCOc5c9.[Cl-] |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547, P18858 |
| Iupac Name | 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, chloride |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18ClNO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLDAACVSUMUMOR-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -7.797 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.639 |
| Synonyms | nitidine chloride |
| Esol Class | Moderately soluble |
| Functional Groups | [Cl-], c1cOCO1, cOC, c[n+](c)C |
| Compound Name | Nitidine Chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 383.8 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.970485533333334 |
| Inchi | InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22, /h4-10H,11H2,1-3H3, 1H/q+1, /p-1 |
| Smiles | C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-] |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all