3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile

C20H24N3+ — CID 23815944

IUPAC3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C/c2cc[n+](CCCCCCN)cc2)c1
InChIInChI=1S/C20H24N3/c21-12-3-1-2-4-13-23-14-10-18(11-15-23)8-9-19-6-5-7-20(16-19)17-22/h5-11,14-16H,1-4,12-13,21H2/q+1/b9-8+
InChIKeyQHZGFPLSBCJCJL-CMDGGOBGSA-N
MW306.43 g/mol
LogP3.54
Rot. Bonds8

About 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile

3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile (PubChem CID 23815944) has the molecular formula C20H24N3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile
PubChem CID23815944
Molecular FormulaC20H24N3+
Molecular Weight306.43 g/mol
Exact Mass306.20
IUPAC Name3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C/c2cc[n+](CCCCCCN)cc2)c1
InChIInChI=1S/C20H24N3/c21-12-3-1-2-4-13-23-14-10-18(11-15-23)8-9-19-6-5-7-20(16-19)17-22/h5-11,14-16H,1-4,12-13,21H2/q+1/b9-8+
InChIKeyQHZGFPLSBCJCJL-CMDGGOBGSA-N
XLogP3.54
TPSA53.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile?
The IUPAC name of 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile (CID 23815944) is 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile.
What is the SMILES notation for 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile?
The canonical SMILES for 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile is N#Cc1cccc(/C=C/c2cc[n+](CCCCCCN)cc2)c1.
What is the InChIKey of 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile?
The InChIKey is QHZGFPLSBCJCJL-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H24N3/c21-12-3-1-2-4-13-23-14-10-18(11-15-23)8-9-19-6-5-7-20(16-19)17-22/h5-11,14-16H,1-4,12-13,21H2/q+1/b9-8+.
What are the key properties of 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile?
3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile has a molecular weight of 306.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]benzonitrile is sourced from PubChem (CID 23815944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).