2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

C21H24ClN2O+ — CID 3770351

IUPAC2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,25H,2-5,14-15H2,1H3/q+1
InChIKeyJLKDNQXOAXIWJH-UHFFFAOYSA-N
MW355.89 g/mol
LogP4.30
Rot. Bonds2

About 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 3770351) has the molecular formula C21H24ClN2O+ and a molecular weight of 355.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID3770351
Molecular FormulaC21H24ClN2O+
Molecular Weight355.89 g/mol
Exact Mass355.16
IUPAC Name2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,25H,2-5,14-15H2,1H3/q+1
InChIKeyJLKDNQXOAXIWJH-UHFFFAOYSA-N
XLogP4.30
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 54.30
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-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 3770351) is 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is Cc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is JLKDNQXOAXIWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,25H,2-5,14-15H2,1H3/q+1.
What are the key properties of 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 355.89 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 3770351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).