3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine

C14H19N2O+ — CID 143571981

IUPAC3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine
SMILESCNCCCc1c[n+](OC)cc2ccccc12
InChIInChI=1S/C14H19N2O/c1-15-9-5-7-13-11-16(17-2)10-12-6-3-4-8-14(12)13/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3/q+1
InChIKeyHCXSKUUCGAXHOH-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.34
Rot. Bonds5

About 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine

3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine (PubChem CID 143571981) has the molecular formula C14H19N2O+ and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine
PubChem CID143571981
Molecular FormulaC14H19N2O+
Molecular Weight231.32 g/mol
Exact Mass231.15
IUPAC Name3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine
SMILESCNCCCc1c[n+](OC)cc2ccccc12
InChIInChI=1S/C14H19N2O/c1-15-9-5-7-13-11-16(17-2)10-12-6-3-4-8-14(12)13/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3/q+1
InChIKeyHCXSKUUCGAXHOH-UHFFFAOYSA-N
XLogP1.34
TPSA25.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine (CID 143571981) is 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine is CNCCCc1c[n+](OC)cc2ccccc12.
What is the InChIKey of 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine?
The InChIKey is HCXSKUUCGAXHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O/c1-15-9-5-7-13-11-16(17-2)10-12-6-3-4-8-14(12)13/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3/q+1.
What are the key properties of 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine?
3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine has a molecular weight of 231.32 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyisoquinolin-2-ium-4-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 143571981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).