2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile

C19H15N2+ — CID 139739956

IUPAC2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile
SMILESC=C(C#N)c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C19H15N2/c1-15(13-20)19-18-10-6-5-9-17(18)11-12-21(19)14-16-7-3-2-4-8-16/h2-12H,1,14H2/q+1
InChIKeyLDCNSWZTWQXELW-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.71
Rot. Bonds3

About 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile

2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile (PubChem CID 139739956) has the molecular formula C19H15N2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile
PubChem CID139739956
Molecular FormulaC19H15N2+
Molecular Weight271.34 g/mol
Exact Mass271.12
IUPAC Name2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile
SMILESC=C(C#N)c1c2ccccc2cc[n+]1Cc1ccccc1
InChIInChI=1S/C19H15N2/c1-15(13-20)19-18-10-6-5-9-17(18)11-12-21(19)14-16-7-3-2-4-8-16/h2-12H,1,14H2/q+1
InChIKeyLDCNSWZTWQXELW-UHFFFAOYSA-N
XLogP3.71
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
CID 139739304
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
CID 139739720
2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide
CID 44888161
1-(2-benzylisoquinolin-2-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740653
2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
CID 139739589
2-(2-benzylisoquinolin-2-ium-1-yl)acetonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739054
(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
CID 139739871
1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740310
(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
CID 139739211
2-benzyl-1-decylisoquinolin-2-ium
CID 139739865
(2-sulfanylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739721
1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739876

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile?
The IUPAC name of 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile (CID 139739956) is 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile?
The canonical SMILES for 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile is C=C(C#N)c1c2ccccc2cc[n+]1Cc1ccccc1.
What is the InChIKey of 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile?
The InChIKey is LDCNSWZTWQXELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N2/c1-15(13-20)19-18-10-6-5-9-17(18)11-12-21(19)14-16-7-3-2-4-8-16/h2-12H,1,14H2/q+1.
What are the key properties of 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile?
2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile has a molecular weight of 271.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile is sourced from PubChem (CID 139739956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).