(7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol

C22H19N2O2+ — CID 122457742

IUPAC(7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol
SMILESCOc1cc2c(-[n+]3ccccc3)ncc(-c3ccccc3)c2cc1CO
InChIInChI=1S/C22H19N2O2/c1-26-21-13-19-18(12-17(21)15-25)20(16-8-4-2-5-9-16)14-23-22(19)24-10-6-3-7-11-24/h2-14,25H,15H2,1H3/q+1
InChIKeyINQZLPKCHWBYOW-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.68
Rot. Bonds4

About (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol

(7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol (PubChem CID 122457742) has the molecular formula C22H19N2O2+ and a molecular weight of 343.41 g/mol. Its IUPAC name is (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol.

Molecular Properties

Compound Name(7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol
PubChem CID122457742
Molecular FormulaC22H19N2O2+
Molecular Weight343.41 g/mol
Exact Mass343.14
IUPAC Name(7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol
SMILESCOc1cc2c(-[n+]3ccccc3)ncc(-c3ccccc3)c2cc1CO
InChIInChI=1S/C22H19N2O2/c1-26-21-13-19-18(12-17(21)15-25)20(16-8-4-2-5-9-16)14-23-22(19)24-10-6-3-7-11-24/h2-14,25H,15H2,1H3/q+1
InChIKeyINQZLPKCHWBYOW-UHFFFAOYSA-N
XLogP3.68
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol?
The IUPAC name of (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol (CID 122457742) is (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol.
What is the SMILES notation for (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol?
The canonical SMILES for (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol is COc1cc2c(-[n+]3ccccc3)ncc(-c3ccccc3)c2cc1CO.
What is the InChIKey of (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol?
The InChIKey is INQZLPKCHWBYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O2/c1-26-21-13-19-18(12-17(21)15-25)20(16-8-4-2-5-9-16)14-23-22(19)24-10-6-3-7-11-24/h2-14,25H,15H2,1H3/q+1.
What are the key properties of (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol?
(7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol has a molecular weight of 343.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-4-phenyl-1-pyridin-1-ium-1-ylisoquinolin-6-yl)methanol is sourced from PubChem (CID 122457742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).