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

C21H22BrN2O+ — CID 3351226

IUPAC1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESCOc1ccccc1-c1c[n+]2c(n1-c1ccc(Br)cc1)CCCCC2
InChIInChI=1S/C21H22BrN2O/c1-25-20-8-5-4-7-18(20)19-15-23-14-6-2-3-9-21(23)24(19)17-12-10-16(22)11-13-17/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3/q+1
InChIKeyJVINFFSHNJNNPG-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.93
Rot. Bonds3

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

1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (PubChem CID 3351226) has the molecular formula C21H22BrN2O+ and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
PubChem CID3351226
Molecular FormulaC21H22BrN2O+
Molecular Weight398.32 g/mol
Exact Mass397.09
IUPAC Name1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
SMILESCOc1ccccc1-c1c[n+]2c(n1-c1ccc(Br)cc1)CCCCC2
InChIInChI=1S/C21H22BrN2O/c1-25-20-8-5-4-7-18(20)19-15-23-14-6-2-3-9-21(23)24(19)17-12-10-16(22)11-13-17/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3/q+1
InChIKeyJVINFFSHNJNNPG-UHFFFAOYSA-N
XLogP4.93
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.93
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

1-[4-(difluoromethylsulfanyl)phenyl]-2-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
CID 21178759
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-methylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-4-ium;hydrobromide
CID 126956899
methyl 1-(4-bromophenyl)-5-(2-methoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 71812863
2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide
CID 21176835
1,2-bis(4-bromophenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium
CID 21178831
1-(4-bromophenyl)-3-(2-methoxyphenyl)-5-phenylpyrazole
CID 71568812
(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273713
2-(4-bromophenyl)-3-(4-methylphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium;hydrobromide
CID 126958128
1-(4-bromophenyl)-4-(2-methoxyphenyl)naphthalene
CID 102287803
1-(4-bromophenyl)-3-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-4-ium bromide
CID 15885882
2-(4-bromophenyl)-1-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium bromide
CID 45052932

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium (CID 3351226) is 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is COc1ccccc1-c1c[n+]2c(n1-c1ccc(Br)cc1)CCCCC2.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is JVINFFSHNJNNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN2O/c1-25-20-8-5-4-7-18(20)19-15-23-14-6-2-3-9-21(23)24(19)17-12-10-16(22)11-13-17/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium?
1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 398.32 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 3351226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).