5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium

C17H25Cl2N2+ — CID 3089012

IUPAC5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium
SMILESCCCCCCCCn1c(C)[n+](C)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C17H25Cl2N2/c1-4-5-6-7-8-9-10-21-13(2)20(3)16-11-14(18)15(19)12-17(16)21/h11-12H,4-10H2,1-3H3/q+1
InChIKeyMDWKIQINPVMSQI-UHFFFAOYSA-N
MW328.31 g/mol
LogP5.44
Rot. Bonds7

About 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium

5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium (PubChem CID 3089012) has the molecular formula C17H25Cl2N2+ and a molecular weight of 328.31 g/mol. Its IUPAC name is 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium.

Molecular Properties

Compound Name5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium
PubChem CID3089012
Molecular FormulaC17H25Cl2N2+
Molecular Weight328.31 g/mol
Exact Mass327.14
IUPAC Name5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium
SMILESCCCCCCCCn1c(C)[n+](C)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C17H25Cl2N2/c1-4-5-6-7-8-9-10-21-13(2)20(3)16-11-14(18)15(19)12-17(16)21/h11-12H,4-10H2,1-3H3/q+1
InChIKeyMDWKIQINPVMSQI-UHFFFAOYSA-N
XLogP5.44
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.31
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium?
The IUPAC name of 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium (CID 3089012) is 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium.
What is the SMILES notation for 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium?
The canonical SMILES for 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium is CCCCCCCCn1c(C)[n+](C)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium?
The InChIKey is MDWKIQINPVMSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N2/c1-4-5-6-7-8-9-10-21-13(2)20(3)16-11-14(18)15(19)12-17(16)21/h11-12H,4-10H2,1-3H3/q+1.
What are the key properties of 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium?
5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium has a molecular weight of 328.31 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1,2-dimethyl-3-octylbenzimidazol-1-ium is sourced from PubChem (CID 3089012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).