4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile

C14H16N3+ — CID 139241002

IUPAC4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile
SMILESC=CCn1c[n+](CCCC#N)c2ccccc21
InChIInChI=1S/C14H16N3/c1-2-10-16-12-17(11-6-5-9-15)14-8-4-3-7-13(14)16/h2-4,7-8,12H,1,5-6,10-11H2/q+1
InChIKeyNWFQTAMPQWXVGO-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.42
Rot. Bonds5

About 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile

4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile (PubChem CID 139241002) has the molecular formula C14H16N3+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile
PubChem CID139241002
Molecular FormulaC14H16N3+
Molecular Weight226.30 g/mol
Exact Mass226.13
IUPAC Name4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile
SMILESC=CCn1c[n+](CCCC#N)c2ccccc21
InChIInChI=1S/C14H16N3/c1-2-10-16-12-17(11-6-5-9-15)14-8-4-3-7-13(14)16/h2-4,7-8,12H,1,5-6,10-11H2/q+1
InChIKeyNWFQTAMPQWXVGO-UHFFFAOYSA-N
XLogP2.42
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
CID 139240998
3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide
CID 11109157
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
CID 13211192
2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride
CID 44784610
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
3-(3-ethylbenzimidazol-1-ium-1-yl)propyl-trimethylsilane
CID 10450042
1-(3-methylbut-2-enyl)-3-[3-[3-(3-methylbut-2-enyl)benzimidazol-3-ium-1-yl]propyl]benzimidazol-1-ium
CID 139070007
1-(2,4-dimethoxyphenyl)-2-(3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanone
CID 3714536
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
CID 89439356
2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride
CID 169493122
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
CID 11693606
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium diiodide
CID 11693605

Frequently Asked Questions

What is the IUPAC name of 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile?
The IUPAC name of 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile (CID 139241002) is 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile?
The canonical SMILES for 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile is C=CCn1c[n+](CCCC#N)c2ccccc21.
What is the InChIKey of 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile?
The InChIKey is NWFQTAMPQWXVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N3/c1-2-10-16-12-17(11-6-5-9-15)14-8-4-3-7-13(14)16/h2-4,7-8,12H,1,5-6,10-11H2/q+1.
What are the key properties of 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile?
4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile has a molecular weight of 226.30 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile is sourced from PubChem (CID 139241002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).