5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium

C15H14ClN2+ — CID 785008

IUPAC5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium
SMILESCc1n(-c2ccccc2)c2ccc(Cl)cc2[n+]1C
InChIInChI=1S/C15H14ClN2/c1-11-17(2)15-10-12(16)8-9-14(15)18(11)13-6-4-3-5-7-13/h3-10H,1-2H3/q+1
InChIKeyFYKUDTAPMOVQMD-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.42
Rot. Bonds1

About 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium

5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium (PubChem CID 785008) has the molecular formula C15H14ClN2+ and a molecular weight of 257.74 g/mol. Its IUPAC name is 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium.

Molecular Properties

Compound Name5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium
PubChem CID785008
Molecular FormulaC15H14ClN2+
Molecular Weight257.74 g/mol
Exact Mass257.08
IUPAC Name5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium
SMILESCc1n(-c2ccccc2)c2ccc(Cl)cc2[n+]1C
InChIInChI=1S/C15H14ClN2/c1-11-17(2)15-10-12(16)8-9-14(15)18(11)13-6-4-3-5-7-13/h3-10H,1-2H3/q+1
InChIKeyFYKUDTAPMOVQMD-UHFFFAOYSA-N
XLogP3.42
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium?
The IUPAC name of 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium (CID 785008) is 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium.
What is the SMILES notation for 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium?
The canonical SMILES for 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium is Cc1n(-c2ccccc2)c2ccc(Cl)cc2[n+]1C.
What is the InChIKey of 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium?
The InChIKey is FYKUDTAPMOVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN2/c1-11-17(2)15-10-12(16)8-9-14(15)18(11)13-6-4-3-5-7-13/h3-10H,1-2H3/q+1.
What are the key properties of 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium?
5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium has a molecular weight of 257.74 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium is sourced from PubChem (CID 785008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).