2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride

C18H17Cl2NO2 — CID 52915382

IUPAC2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride
SMILESCOc1cc2c[n+](CCc3cccc(Cl)c3)ccc2cc1O.[Cl-]
InChIInChI=1S/C18H16ClNO2.ClH/c1-22-18-11-15-12-20(8-6-14(15)10-17(18)21)7-5-13-3-2-4-16(19)9-13;/h2-4,6,8-12H,5,7H2,1H3;1H
InChIKeyVCBPWACTQJHGMH-UHFFFAOYSA-N
MW350.25 g/mol
LogP0.74
Rot. Bonds4

About 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride

2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride (PubChem CID 52915382) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride
PubChem CID52915382
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride
SMILESCOc1cc2c[n+](CCc3cccc(Cl)c3)ccc2cc1O.[Cl-]
InChIInChI=1S/C18H16ClNO2.ClH/c1-22-18-11-15-12-20(8-6-14(15)10-17(18)21)7-5-13-3-2-4-16(19)9-13;/h2-4,6,8-12H,5,7H2,1H3;1H
InChIKeyVCBPWACTQJHGMH-UHFFFAOYSA-N
XLogP0.74
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 50.74
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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Related Compounds

6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride
CID 52915379
1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634
1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene
CID 131860651
1-chloro-3-[2-[4-(4-methoxyphenyl)phenyl]ethyl]benzene
CID 173351843
2-[2-(3-chlorophenyl)ethyliminomethyl]-6-methoxyphenol
CID 135757817
6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 102010457
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
2,5-bis[(3-chlorophenyl)methoxy]phenol
CID 139941886
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
N-[(3-chlorophenyl)methyl]-3-hydroxy-4-methoxy-N-methylbenzamide
CID 79593528
4-[5-(3-chloro-4-methylphenyl)-3-methylpentyl]-2-methoxyphenol;4-[5-(3-chlorophenyl)-3-methylpentyl]-2-methoxyphenol;bis(2-methoxy-4-[3-methyl-5-(4-methylphenyl)pentyl]phenol)
CID 158545241

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride (CID 52915382) is 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride is COc1cc2c[n+](CCc3cccc(Cl)c3)ccc2cc1O.[Cl-].
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride?
The InChIKey is VCBPWACTQJHGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2.ClH/c1-22-18-11-15-12-20(8-6-14(15)10-17(18)21)7-5-13-3-2-4-16(19)9-13;/h2-4,6,8-12H,5,7H2,1H3;1H.
What are the key properties of 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride?
2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride has a molecular weight of 350.25 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride is sourced from PubChem (CID 52915382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).