1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride

C22H27ClN2O — CID 10547173

IUPAC1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride
SMILES[Cl-].c1ccc(C[n+]2cn(COC3CCCCCC3)c3ccccc32)cc1
InChIInChI=1S/C22H27N2O.ClH/c1-2-7-13-20(12-6-1)25-18-24-17-23(16-19-10-4-3-5-11-19)21-14-8-9-15-22(21)24;/h3-5,8-11,14-15,17,20H,1-2,6-7,12-13,16,18H2;1H/q+1;/p-1
InChIKeyZHABAKBSYDKBRX-UHFFFAOYSA-M
MW370.92 g/mol
LogP1.68
Rot. Bonds5

About 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride

1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride (PubChem CID 10547173) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride
PubChem CID10547173
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride
SMILES[Cl-].c1ccc(C[n+]2cn(COC3CCCCCC3)c3ccccc32)cc1
InChIInChI=1S/C22H27N2O.ClH/c1-2-7-13-20(12-6-1)25-18-24-17-23(16-19-10-4-3-5-11-19)21-14-8-9-15-22(21)24;/h3-5,8-11,14-15,17,20H,1-2,6-7,12-13,16,18H2;1H/q+1;/p-1
InChIKeyZHABAKBSYDKBRX-UHFFFAOYSA-M
XLogP1.68
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 51.68
H-Bond Donors ≤ 50
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 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride?
The IUPAC name of 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride (CID 10547173) is 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride.
What is the SMILES notation for 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride?
The canonical SMILES for 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride is [Cl-].c1ccc(C[n+]2cn(COC3CCCCCC3)c3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride?
The InChIKey is ZHABAKBSYDKBRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N2O.ClH/c1-2-7-13-20(12-6-1)25-18-24-17-23(16-19-10-4-3-5-11-19)21-14-8-9-15-22(21)24;/h3-5,8-11,14-15,17,20H,1-2,6-7,12-13,16,18H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride?
1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride has a molecular weight of 370.92 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride is sourced from PubChem (CID 10547173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).