(R)-N-methylcoclaurinium
PubChem CID: 6971067
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| Compound Synonyms | (R)-N-methylcoclaurinium, (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol, (R)-N-methylcoclaurinium(1+), (R)-N-methylcoclaurinium cation, CHEBI:57755, Q27124920, (1R)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium, (R)-1,2,3,4-tetrahydro-1-[ (4-hydroxyphenyl) methyl ] -6-methoxy-2-methyl-7-isoquinolinol |
|---|---|
| Topological Polar Surface Area | 54.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C18H22NO3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | BOKVLBSSPUTWLV-MRXNPFEDSA-O |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (R)-N-methylcoclaurinium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.16 |
| Formal Charge | 1.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 300.16 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.823179963636364 |
| Inchi | InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 |
| Smiles | C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients