Cyanine
PubChem CID: 6436083
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| Compound Synonyms | Cyanine, 523-42-2, Quinoline Blue, AI 3-19500, 1-(3-Methylbutyl)-4-((1-(3-methylbutyl)-4(1H)-quinolylidene)methyl)quinolinium iodide, MFCD00050330, 1-Isopentyl-4-((1-isopentylquinolin-4(1H)-ylidene)methyl)quinolin-1-ium iodide, (4E)-1-(3-methylbutyl)-4-[[1-(3-methylbutyl)quinolin-1-ium-4-yl]methylidene]quinoline, iodide, Quinolinium, 1-(3-methylbutyl)-4-[[1-(3-methylbutyl)-4(1H)-quinolinylidene]methyl]-, iodide, EINECS 208-345-0, AI3-19500, Cyanine, >/=98%, Quinolinium, 1-(3-methylbutyl)-4-((1-(3-methylbutyl)-4(1H)-quinolinylidene)methyl)-, iodide, AKOS037644999, AKOS040744551, AS-55955, HY-121462, CS-0082135, T70998, 1,1 inverted exclamation mark-Diisoamyl-4,4 inverted exclamation mark-cyanine iodide, 1-(3-methylbutyl)-4-[[1-(3-methylbutyl)quinolin-1-ium-4-yl]methylidene]quinoline, iodide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 7.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21 |
| Deep Smiles | CCCCNC=C/C=Cccc[n+]cc6cccc6))))))CCCC)C)))))))))/cc6cccc6))))))))))))C.[I-] |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(CC3CCNC4CCCCC34)CCNC2C1 |
| Classyfire Subclass | Hydroquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-1-(3-methylbutyl)-4-[[1-(3-methylbutyl)quinolin-1-ium-4-yl]methylidene]quinoline, iodide |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H35IN2 |
| Scaffold Graph Node Bond Level | C1=CC(=Cc2cc[nH+]c3ccccc23)c2ccccc2N1 |
| Inchi Key | QGKMIGUHVLGJBR-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cyanine |
| Esol Class | Poorly soluble |
| Functional Groups | [I-], c/C=C1C=CN(C)cc1, c[n+](c)C |
| Compound Name | Cyanine |
| Exact Mass | 538.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.184 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29, /h5-12,15-16,19-23H,13-14,17-18H2,1-4H3, 1H/q+1, /p-1 |
| Smiles | CC(C)CCN1C=C/C(=C\C2=CC=[N+](C3=CC=CC=C23)CCC(C)C)/C4=CC=CC=C41.[I-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - IV