1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide

C21H22BrClN2O — CID 16682008

IUPAC1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCOc1ccc(-c2cn(-c3ccc(Cl)cc3)c3[n+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H22ClN2O.BrH/c1-25-19-12-6-16(7-13-19)20-15-24(18-10-8-17(22)9-11-18)21-5-3-2-4-14-23(20)21;/h6-13,15H,2-5,14H2,1H3;1H/q+1;/p-1
InChIKeyXRXPYJKMLFJDDS-UHFFFAOYSA-M
MW433.78 g/mol
LogP1.82
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide

1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 16682008) has the molecular formula C21H22BrClN2O and a molecular weight of 433.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID16682008
Molecular FormulaC21H22BrClN2O
Molecular Weight433.78 g/mol
Exact Mass432.06
IUPAC Name1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESCOc1ccc(-c2cn(-c3ccc(Cl)cc3)c3[n+]2CCCCC3)cc1.[Br-]
InChIInChI=1S/C21H22ClN2O.BrH/c1-25-19-12-6-16(7-13-19)20-15-24(18-10-8-17(22)9-11-18)21-5-3-2-4-14-23(20)21;/h6-13,15H,2-5,14H2,1H3;1H/q+1;/p-1
InChIKeyXRXPYJKMLFJDDS-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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Related Compounds

3-(4-(2-Butyl-1-(4-(4-chlorophenoxy)phenyl)-1H-imidazol-4-yl)phenoxy)-N,N-diethyl-1-propanamine
CID 11180124
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-imidazole
CID 6539900
1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole
CID 45103811
3-Chloro-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
CID 1104473
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 16682544
1-Benzyl-4-(4-methoxyphenyl)-1h-imidazole
CID 6539910
4-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-imidazole
CID 6539911
2-(4-Difluoromethoxy-phenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 1387702
6-chloro-N-(2-methoxyethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 3201357
N-(4-chlorophenyl)-N-[3-(1H-imidazol-1-ylmethyl)-4-methoxybenzyl]amine
CID 20956349
1,3-Bis-(4-ethoxy-phenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 16681898
1-(4-(difluoromethoxy)phenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 16682007

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 16682008) is 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is COc1ccc(-c2cn(-c3ccc(Cl)cc3)c3[n+]2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is XRXPYJKMLFJDDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22ClN2O.BrH/c1-25-19-12-6-16(7-13-19)20-15-24(18-10-8-17(22)9-11-18)21-5-3-2-4-14-23(20)21;/h6-13,15H,2-5,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
1-(4-chlorophenyl)-3-(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 1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 16682008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).