1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

C18H27IN2O2 — CID 2885588

IUPAC1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C18H27N2O2.HI/c1-14-19(2)17-10-6-7-11-18(17)20(14)12-15(21)13-22-16-8-4-3-5-9-16;/h6-7,10-11,15-16,21H,3-5,8-9,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyBRJBNVMRIKHIFU-UHFFFAOYSA-M
MW430.33 g/mol
LogP-0.51
Rot. Bonds5

About 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (PubChem CID 2885588) has the molecular formula C18H27IN2O2 and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.

Molecular Properties

Compound Name1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
PubChem CID2885588
Molecular FormulaC18H27IN2O2
Molecular Weight430.33 g/mol
Exact Mass430.11
IUPAC Name1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
SMILESCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C.[I-]
InChIInChI=1S/C18H27N2O2.HI/c1-14-19(2)17-10-6-7-11-18(17)20(14)12-15(21)13-22-16-8-4-3-5-9-16;/h6-7,10-11,15-16,21H,3-5,8-9,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyBRJBNVMRIKHIFU-UHFFFAOYSA-M
XLogP-0.51
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohex-3-en-1-ylmethoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885719
1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 15992180
1-(2-chloro-5-methylphenoxy)-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885554
(2S)-1-cyclohexyloxy-3-(3-ethyl-2-propylbenzimidazol-1-ium-1-yl)propan-2-ol
CID 92506280
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
(2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride
CID 134231072
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-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
(2R)-1-cyclohexyloxy-3-[4-[(2R)-3-cyclohexyloxy-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 1120303
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
1-cyclohexyloxy-3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-ol
CID 138697001
(2S)-1-cyclohexyloxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 696962

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The IUPAC name of 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (CID 2885588) is 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.
What is the SMILES notation for 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The canonical SMILES for 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is Cc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C.[I-].
What is the InChIKey of 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
The InChIKey is BRJBNVMRIKHIFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27N2O2.HI/c1-14-19(2)17-10-6-7-11-18(17)20(14)12-15(21)13-22-16-8-4-3-5-9-16;/h6-7,10-11,15-16,21H,3-5,8-9,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?
1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide has a molecular weight of 430.33 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-3-(2,3-dimethylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is sourced from PubChem (CID 2885588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).