2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile

C19H21N2+ — CID 89347498

IUPAC2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile
SMILESCC(C#N)C(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C19H21N2/c1-15(14-20)16(2)19-8-6-17(7-9-19)4-5-18-10-12-21(3)13-11-18/h4-13,15-16H,1-3H3/q+1
InChIKeyZPIUIJZKYPLJDK-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.94
Rot. Bonds4

About 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile

2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile (PubChem CID 89347498) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile.

Molecular Properties

Compound Name2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile
PubChem CID89347498
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile
SMILESCC(C#N)C(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1
InChIInChI=1S/C19H21N2/c1-15(14-20)16(2)19-8-6-17(7-9-19)4-5-18-10-12-21(3)13-11-18/h4-13,15-16H,1-3H3/q+1
InChIKeyZPIUIJZKYPLJDK-UHFFFAOYSA-N
XLogP3.94
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile?
The IUPAC name of 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile (CID 89347498) is 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile.
What is the SMILES notation for 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile?
The canonical SMILES for 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile is CC(C#N)C(C)c1ccc(C=Cc2cc[n+](C)cc2)cc1.
What is the InChIKey of 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile?
The InChIKey is ZPIUIJZKYPLJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-15(14-20)16(2)19-8-6-17(7-9-19)4-5-18-10-12-21(3)13-11-18/h4-13,15-16H,1-3H3/q+1.
What are the key properties of 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile?
2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile has a molecular weight of 277.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile is sourced from PubChem (CID 89347498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).