2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide

C21H22BrClN2O — CID 16682544

IUPAC2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H22ClN2O.BrH/c1-25-19-12-10-18(11-13-19)24-20(16-6-8-17(22)9-7-16)15-23-14-4-2-3-5-21(23)24;/h6-13,15H,2-5,14H2,1H3;1H/q+1;/p-1
InChIKeySKNCCFGTNSUDBA-UHFFFAOYSA-M
MW433.78 g/mol
LogP1.82
Rot. Bonds3

About 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide

2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 16682544) has the molecular formula C21H22BrClN2O and a molecular weight of 433.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID16682544
Molecular FormulaC21H22BrClN2O
Molecular Weight433.78 g/mol
Exact Mass432.06
IUPAC Name2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H22ClN2O.BrH/c1-25-19-12-10-18(11-13-19)24-20(16-6-8-17(22)9-7-16)15-23-14-4-2-3-5-21(23)24;/h6-13,15H,2-5,14H2,1H3;1H/q+1;/p-1
InChIKeySKNCCFGTNSUDBA-UHFFFAOYSA-M
XLogP1.82
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.78
LogP ≤ 51.82
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 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 16682544) is 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is COc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1.[Br-].
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is SKNCCFGTNSUDBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22ClN2O.BrH/c1-25-19-12-10-18(11-13-19)24-20(16-6-8-17(22)9-7-16)15-23-14-4-2-3-5-21(23)24;/h6-13,15H,2-5,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 433.78 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 16682544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).