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

C27H29BrN2O2 — CID 45135192

IUPAC1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccc(N2CC(O)(c3ccc(-c4ccccc4)cc3)[N+]3=C2CCCCC3)cc1.[Br-]
InChIInChI=1S/C27H29N2O2.BrH/c1-31-25-17-15-24(16-18-25)28-20-27(30,29-19-7-3-6-10-26(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21;/h2,4-5,8-9,11-18,30H,3,6-7,10,19-20H2,1H3;1H/q+1;/p-1
InChIKeyUNGGLHSJKBXQIS-UHFFFAOYSA-M
MW493.45 g/mol
LogP2.02
Rot. Bonds4

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

1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 45135192) has the molecular formula C27H29BrN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID45135192
Molecular FormulaC27H29BrN2O2
Molecular Weight493.45 g/mol
Exact Mass492.14
IUPAC Name1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESCOc1ccc(N2CC(O)(c3ccc(-c4ccccc4)cc3)[N+]3=C2CCCCC3)cc1.[Br-]
InChIInChI=1S/C27H29N2O2.BrH/c1-31-25-17-15-24(16-18-25)28-20-27(30,29-19-7-3-6-10-26(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21;/h2,4-5,8-9,11-18,30H,3,6-7,10,19-20H2,1H3;1H/q+1;/p-1
InChIKeyUNGGLHSJKBXQIS-UHFFFAOYSA-M
XLogP2.02
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 45135192) is 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is COc1ccc(N2CC(O)(c3ccc(-c4ccccc4)cc3)[N+]3=C2CCCCC3)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is UNGGLHSJKBXQIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N2O2.BrH/c1-31-25-17-15-24(16-18-25)28-20-27(30,29-19-7-3-6-10-26(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21;/h2,4-5,8-9,11-18,30H,3,6-7,10,19-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 493.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 45135192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).