2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide

C19H18BrN3 — CID 139073992

IUPAC2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide
SMILESC=CCn1c(C)[n+](Cc2ccccc2C#N)c2ccccc21.[Br-]
InChIInChI=1S/C19H18N3.BrH/c1-3-12-21-15(2)22(19-11-7-6-10-18(19)21)14-17-9-5-4-8-16(17)13-20;/h3-11H,1,12,14H2,2H3;1H/q+1;/p-1
InChIKeyFXWIEGZNKZRXFA-UHFFFAOYSA-M
MW368.28 g/mol
LogP0.35
Rot. Bonds4

About 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide

2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide (PubChem CID 139073992) has the molecular formula C19H18BrN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide.

Molecular Properties

Compound Name2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide
PubChem CID139073992
Molecular FormulaC19H18BrN3
Molecular Weight368.28 g/mol
Exact Mass367.07
IUPAC Name2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide
SMILESC=CCn1c(C)[n+](Cc2ccccc2C#N)c2ccccc21.[Br-]
InChIInChI=1S/C19H18N3.BrH/c1-3-12-21-15(2)22(19-11-7-6-10-18(19)21)14-17-9-5-4-8-16(17)13-20;/h3-11H,1,12,14H2,2H3;1H/q+1;/p-1
InChIKeyFXWIEGZNKZRXFA-UHFFFAOYSA-M
XLogP0.35
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
CID 122222209
[1,3-bis(prop-2-enyl)benzimidazol-2-ylidene]chromium
CID 11429221
2-[[3-[(4-ethenylphenyl)methyl]benzimidazol-3-ium-1-yl]methyl]benzonitrile chloride
CID 169493122
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride
CID 44658060
2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 4783034
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
2-[[3-[(2-cyanophenyl)methyl]imidazol-3-ium-1-yl]methyl]benzonitrile bromide
CID 139082504
2-(2-carbazol-9-ylethyl)benzonitrile
CID 15984166
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
CID 13211192
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide?
The IUPAC name of 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide (CID 139073992) is 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide.
What is the SMILES notation for 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide?
The canonical SMILES for 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide is C=CCn1c(C)[n+](Cc2ccccc2C#N)c2ccccc21.[Br-].
What is the InChIKey of 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide?
The InChIKey is FXWIEGZNKZRXFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N3.BrH/c1-3-12-21-15(2)22(19-11-7-6-10-18(19)21)14-17-9-5-4-8-16(17)13-20;/h3-11H,1,12,14H2,2H3;1H/q+1;/p-1.
What are the key properties of 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide?
2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide has a molecular weight of 368.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide is sourced from PubChem (CID 139073992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).