2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride

C18H18ClNO2 — CID 52915130

IUPAC2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride
SMILESCOc1ccc(CC[n+]2ccc3ccc(O)cc3c2)cc1.[Cl-]
InChIInChI=1S/C18H17NO2.ClH/c1-21-18-6-2-14(3-7-18)8-10-19-11-9-15-4-5-17(20)12-16(15)13-19;/h2-7,9,11-13H,8,10H2,1H3;1H
InChIKeyMSOOSUSAYRSQCL-UHFFFAOYSA-N
MW315.80 g/mol
LogP0.09
Rot. Bonds4

About 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride

2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride (PubChem CID 52915130) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride
PubChem CID52915130
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride
SMILESCOc1ccc(CC[n+]2ccc3ccc(O)cc3c2)cc1.[Cl-]
InChIInChI=1S/C18H17NO2.ClH/c1-21-18-6-2-14(3-7-18)8-10-19-11-9-15-4-5-17(20)12-16(15)13-19;/h2-7,9,11-13H,8,10H2,1H3;1H
InChIKeyMSOOSUSAYRSQCL-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 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride (CID 52915130) is 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride is COc1ccc(CC[n+]2ccc3ccc(O)cc3c2)cc1.[Cl-].
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride?
The InChIKey is MSOOSUSAYRSQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2.ClH/c1-21-18-6-2-14(3-7-18)8-10-19-11-9-15-4-5-17(20)12-16(15)13-19;/h2-7,9,11-13H,8,10H2,1H3;1H.
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride?
2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-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 2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-7-ol chloride is sourced from PubChem (CID 52915130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).