2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride

C16H21ClN2O — CID 139241411

IUPAC2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride
SMILESOC1CCCCC1n1cc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C16H21N2O.ClH/c19-16-9-5-4-8-15(16)18-11-10-17(13-18)12-14-6-2-1-3-7-14;/h1-3,6-7,10-11,13,15-16,19H,4-5,8-9,12H2;1H/q+1;/p-1
InChIKeyRLEBWAZNCCEKCR-UHFFFAOYSA-M
MW292.81 g/mol
LogP-0.70
Rot. Bonds3

About 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride

2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride (PubChem CID 139241411) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride.

Molecular Properties

Compound Name2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride
PubChem CID139241411
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride
SMILESOC1CCCCC1n1cc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C16H21N2O.ClH/c19-16-9-5-4-8-15(16)18-11-10-17(13-18)12-14-6-2-1-3-7-14;/h1-3,6-7,10-11,13,15-16,19H,4-5,8-9,12H2;1H/q+1;/p-1
InChIKeyRLEBWAZNCCEKCR-UHFFFAOYSA-M
XLogP-0.70
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride?
The IUPAC name of 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride (CID 139241411) is 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride.
What is the SMILES notation for 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride?
The canonical SMILES for 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride is OC1CCCCC1n1cc[n+](Cc2ccccc2)c1.[Cl-].
What is the InChIKey of 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride?
The InChIKey is RLEBWAZNCCEKCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N2O.ClH/c19-16-9-5-4-8-15(16)18-11-10-17(13-18)12-14-6-2-1-3-7-14;/h1-3,6-7,10-11,13,15-16,19H,4-5,8-9,12H2;1H/q+1;/p-1.
What are the key properties of 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride?
2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride has a molecular weight of 292.81 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylimidazol-3-ium-1-yl)cyclohexan-1-ol chloride is sourced from PubChem (CID 139241411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).