2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile

C16H18N3+ — CID 6946261

IUPAC2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile
SMILESN#Cc1cc(N2CCCCCC2)[nH+]c2ccccc12
InChIInChI=1S/C16H17N3/c17-12-13-11-16(19-9-5-1-2-6-10-19)18-15-8-4-3-7-14(13)15/h3-4,7-8,11H,1-2,5-6,9-10H2/p+1
InChIKeySBGJTKJUICKWKR-UHFFFAOYSA-O
MW252.34 g/mol
LogP2.91
Rot. Bonds1

About 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile

2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile (PubChem CID 6946261) has the molecular formula C16H18N3+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile
PubChem CID6946261
Molecular FormulaC16H18N3+
Molecular Weight252.34 g/mol
Exact Mass252.15
IUPAC Name2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile
SMILESN#Cc1cc(N2CCCCCC2)[nH+]c2ccccc12
InChIInChI=1S/C16H17N3/c17-12-13-11-16(19-9-5-1-2-6-10-19)18-15-8-4-3-7-14(13)15/h3-4,7-8,11H,1-2,5-6,9-10H2/p+1
InChIKeySBGJTKJUICKWKR-UHFFFAOYSA-O
XLogP2.91
TPSA41.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile?
The IUPAC name of 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile (CID 6946261) is 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile.
What is the SMILES notation for 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile?
The canonical SMILES for 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile is N#Cc1cc(N2CCCCCC2)[nH+]c2ccccc12.
What is the InChIKey of 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile?
The InChIKey is SBGJTKJUICKWKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3/c17-12-13-11-16(19-9-5-1-2-6-10-19)18-15-8-4-3-7-14(13)15/h3-4,7-8,11H,1-2,5-6,9-10H2/p+1.
What are the key properties of 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile?
2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile has a molecular weight of 252.34 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)quinolin-1-ium-4-carbonitrile is sourced from PubChem (CID 6946261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).