2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone

C19H18ClN2O+ — CID 5172498

IUPAC2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESC=CCn1c(Cl)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H18ClN2O/c1-3-12-21-16-6-4-5-7-17(16)22(19(21)20)13-18(23)15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3/q+1
InChIKeyRLVSSLOHOSTKOT-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.96
Rot. Bonds5

About 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone

2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone (PubChem CID 5172498) has the molecular formula C19H18ClN2O+ and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
PubChem CID5172498
Molecular FormulaC19H18ClN2O+
Molecular Weight325.82 g/mol
Exact Mass325.11
IUPAC Name2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
SMILESC=CCn1c(Cl)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H18ClN2O/c1-3-12-21-16-6-4-5-7-17(16)22(19(21)20)13-18(23)15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3/q+1
InChIKeyRLVSSLOHOSTKOT-UHFFFAOYSA-N
XLogP3.96
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.96
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-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
CID 126957002
2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide
CID 139073992
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
[1-(4-methylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)ethenyl] 4-methylbenzoate
CID 2850028
(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
CID 122222209
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
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-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone (CID 5172498) is 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone is C=CCn1c(Cl)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is RLVSSLOHOSTKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN2O/c1-3-12-21-16-6-4-5-7-17(16)22(19(21)20)13-18(23)15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3/q+1.
What are the key properties of 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone?
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 325.82 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 5172498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).