1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide

C12H16ClIN2 — CID 166643193

IUPAC1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
SMILESCc1n(CCCCl)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C12H16ClN2.HI/c1-10-14(2)11-6-3-4-7-12(11)15(10)9-5-8-13;/h3-4,6-7H,5,8-9H2,1-2H3;1H/q+1;/p-1
InChIKeyZWMAHMAISJPZRV-UHFFFAOYSA-M
MW350.63 g/mol
LogP-0.59
Rot. Bonds3

About 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide

1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide (PubChem CID 166643193) has the molecular formula C12H16ClIN2 and a molecular weight of 350.63 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide.

Molecular Properties

Compound Name1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
PubChem CID166643193
Molecular FormulaC12H16ClIN2
Molecular Weight350.63 g/mol
Exact Mass350.00
IUPAC Name1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
SMILESCc1n(CCCCl)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C12H16ClN2.HI/c1-10-14(2)11-6-3-4-7-12(11)15(10)9-5-8-13;/h3-4,6-7H,5,8-9H2,1-2H3;1H/q+1;/p-1
InChIKeyZWMAHMAISJPZRV-UHFFFAOYSA-M
XLogP-0.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.63
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium
CID 166057326
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
9-(3-chloropropyl)carbazole
CID 14737436
1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 15992180
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885554
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
CID 20714947

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide?
The IUPAC name of 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide (CID 166643193) is 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide.
What is the SMILES notation for 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide?
The canonical SMILES for 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide is Cc1n(CCCCl)c2ccccc2[n+]1C.[I-].
What is the InChIKey of 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide?
The InChIKey is ZWMAHMAISJPZRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16ClN2.HI/c1-10-14(2)11-6-3-4-7-12(11)15(10)9-5-8-13;/h3-4,6-7H,5,8-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide?
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide has a molecular weight of 350.63 g/mol, XLogP of -0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide is sourced from PubChem (CID 166643193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).