3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide

C13H16BrN3 — CID 11109157

IUPAC3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide
SMILESCCC[n+]1cn(CCC#N)c2ccccc21.[Br-]
InChIInChI=1S/C13H16N3.BrH/c1-2-9-15-11-16(10-5-8-14)13-7-4-3-6-12(13)15;/h3-4,6-7,11H,2,5,9-10H2,1H3;1H/q+1;/p-1
InChIKeyPYZPXLYHDCBTCW-UHFFFAOYSA-M
MW294.20 g/mol
LogP-0.74
Rot. Bonds4

About 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide

3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide (PubChem CID 11109157) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide.

Molecular Properties

Compound Name3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide
PubChem CID11109157
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide
SMILESCCC[n+]1cn(CCC#N)c2ccccc21.[Br-]
InChIInChI=1S/C13H16N3.BrH/c1-2-9-15-11-16(10-5-8-14)13-7-4-3-6-12(13)15;/h3-4,6-7,11H,2,5,9-10H2,1H3;1H/q+1;/p-1
InChIKeyPYZPXLYHDCBTCW-UHFFFAOYSA-M
XLogP-0.74
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
4-(3-prop-2-enylbenzimidazol-1-ium-1-yl)butanenitrile
CID 139241002
2-[3-(cyanomethyl)benzimidazol-3-ium-1-yl]acetonitrile chloride
CID 44784610
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
1-phenyl-2-(3-propylbenzimidazol-1-ium-1-yl)ethanone bromide
CID 45053812
ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
CID 14067546
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
CID 89439356
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
3-(3-ethylbenzimidazol-1-ium-1-yl)propyl-trimethylsilane
CID 10450042

Frequently Asked Questions

What is the IUPAC name of 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide?
The IUPAC name of 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide (CID 11109157) is 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide.
What is the SMILES notation for 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide?
The canonical SMILES for 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide is CCC[n+]1cn(CCC#N)c2ccccc21.[Br-].
What is the InChIKey of 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide?
The InChIKey is PYZPXLYHDCBTCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N3.BrH/c1-2-9-15-11-16(10-5-8-14)13-7-4-3-6-12(13)15;/h3-4,6-7,11H,2,5,9-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide?
3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide has a molecular weight of 294.20 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide is sourced from PubChem (CID 11109157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).