1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

C19H27IN2O2 — CID 2885719

IUPAC1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C19H27N2O2.HI/c1-15-20(2)18-10-6-7-11-19(18)21(15)12-17(22)14-23-13-16-8-4-3-5-9-16;/h3-4,6-7,10-11,16-17,22H,5,8-9,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyOTDUNWWLBVQAIX-UHFFFAOYSA-M
MW442.34 g/mol
LogP-0.49
Rot. Bonds6

About 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (PubChem CID 2885719) has the molecular formula C19H27IN2O2 and a molecular weight of 442.34 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
PubChem CID2885719
Molecular FormulaC19H27IN2O2
Molecular Weight442.34 g/mol
Exact Mass442.11
IUPAC Name1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C19H27N2O2.HI/c1-15-20(2)18-10-6-7-11-19(18)21(15)12-17(22)14-23-13-16-8-4-3-5-9-16;/h3-4,6-7,10-11,16-17,22H,5,8-9,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyOTDUNWWLBVQAIX-UHFFFAOYSA-M
XLogP-0.49
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanol, 1-(1-methyl-2-benzimidazolyl)-
CID 97831
(1-methyl-1H-1,3-benzodiazol-2-yl)methanol
CID 344177
3-(1-benzyl-1H-benzimidazol-2-yl)propan-1-ol
CID 2872475
2-(2-Methyl-1H-benzimidazol-1-yl)ethan-1-ol
CID 761926
11-Oxa-1,8-diazatricyclo[7.5.0.0,2,7]tetradeca-2,4,6,8-tetraen-13-ol
CID 3144348
1-(1-benzyl-1H-benzimidazol-2-yl)ethanol
CID 2859396
1-(2-methoxyethyl)-2-[(E)-2-phenylethenyl]benzimidazole
CID 5292997
[1-(1-phenylethyl)-1H-benzimidazol-2-yl]methanol
CID 3147347
1-[1-(2-phenylethyl)-1H-benzimidazol-2-yl]propan-1-ol
CID 23607144
[1-(2-fluorobenzyl)-1H-benzimidazol-2-yl]methanol
CID 761911
2-[3-[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]ethanol
CID 57398830
1-[1-(3-phenylpropyl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol
CID 3161922

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (CID 2885719) is 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is Cc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C.[I-].
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The InChIKey is OTDUNWWLBVQAIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N2O2.HI/c1-15-20(2)18-10-6-7-11-19(18)21(15)12-17(22)14-23-13-16-8-4-3-5-9-16;/h3-4,6-7,10-11,16-17,22H,5,8-9,12-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide has a molecular weight of 442.34 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is sourced from PubChem (CID 2885719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).