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

C21H23BrClN2O+ — CID 126956852

IUPAC2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
SMILESBr.COc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1
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;
InChIKeySKNCCFGTNSUDBA-UHFFFAOYSA-N
MW434.79 g/mol
LogP5.40
Rot. Bonds3

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

2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide (PubChem CID 126956852) has the molecular formula C21H23BrClN2O+ and a molecular weight of 434.79 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;hydrobromide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
PubChem CID126956852
Molecular FormulaC21H23BrClN2O+
Molecular Weight434.79 g/mol
Exact Mass433.07
IUPAC Name2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
SMILESBr.COc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1
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;
InChIKeySKNCCFGTNSUDBA-UHFFFAOYSA-N
XLogP5.40
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.79
LogP ≤ 55.40
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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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide
CID 126958327
2-(4-chlorophenyl)-1-[4-(difluoromethylsulfanyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21178761
3-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
CID 15885889
1-[4-(difluoromethoxy)phenyl]-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 4087499
2-(4-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium;hydrobromide
CID 126956899
1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21178759
1,2-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium
CID 767688
2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide
CID 21176835
1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 3351226
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
(2R)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2096755
dimethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrrole-2,3-dicarboxylate
CID 139216437

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;hydrobromide?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide (CID 126956852) is 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide.
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;hydrobromide?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide is Br.COc1ccc(-n2c(-c3ccc(Cl)cc3)c[n+]3c2CCCCC3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide?
The InChIKey is SKNCCFGTNSUDBA-UHFFFAOYSA-N. 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;.
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;hydrobromide?
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium;hydrobromide has a molecular weight of 434.79 g/mol, XLogP of 5.40, 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;hydrobromide is sourced from PubChem (CID 126956852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).