7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride

C18H18ClNO2 — CID 52915134

IUPAC7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride
SMILESCOc1ccc2cc[n+](CCc3ccccc3)cc2c1O.[Cl-]
InChIInChI=1S/C18H17NO2.ClH/c1-21-17-8-7-15-10-12-19(13-16(15)18(17)20)11-9-14-5-3-2-4-6-14;/h2-8,10,12-13H,9,11H2,1H3;1H
InChIKeyCMRCGUDSMXFBEL-UHFFFAOYSA-N
MW315.80 g/mol
LogP0.09
Rot. Bonds4

About 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride

7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride (PubChem CID 52915134) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride.

Molecular Properties

Compound Name7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride
PubChem CID52915134
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride
SMILESCOc1ccc2cc[n+](CCc3ccccc3)cc2c1O.[Cl-]
InChIInChI=1S/C18H17NO2.ClH/c1-21-17-8-7-15-10-12-19(13-16(15)18(17)20)11-9-14-5-3-2-4-6-14;/h2-8,10,12-13H,9,11H2,1H3;1H
InChIKeyCMRCGUDSMXFBEL-UHFFFAOYSA-N
XLogP0.09
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride?
The IUPAC name of 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride (CID 52915134) is 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride.
What is the SMILES notation for 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride?
The canonical SMILES for 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride is COc1ccc2cc[n+](CCc3ccccc3)cc2c1O.[Cl-].
What is the InChIKey of 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride?
The InChIKey is CMRCGUDSMXFBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2.ClH/c1-21-17-8-7-15-10-12-19(13-16(15)18(17)20)11-9-14-5-3-2-4-6-14;/h2-8,10,12-13H,9,11H2,1H3;1H.
What are the key properties of 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride?
7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride has a molecular weight of 315.80 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(2-phenylethyl)isoquinolin-2-ium-8-ol chloride is sourced from PubChem (CID 52915134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).