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

C20H20Br2N2 — CID 21177686

IUPAC2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESBrc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1.[Br-]
InChIInChI=1S/C20H20BrN2.BrH/c21-17-12-10-16(11-13-17)19-15-22-14-6-2-5-9-20(22)23(19)18-7-3-1-4-8-18;/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2;1H/q+1;/p-1
InChIKeyMKKRSEONMADQLS-UHFFFAOYSA-M
MW448.20 g/mol
LogP1.92
Rot. Bonds2

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

2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 21177686) has the molecular formula C20H20Br2N2 and a molecular weight of 448.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
PubChem CID21177686
Molecular FormulaC20H20Br2N2
Molecular Weight448.20 g/mol
Exact Mass446.00
IUPAC Name2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
SMILESBrc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1.[Br-]
InChIInChI=1S/C20H20BrN2.BrH/c21-17-12-10-16(11-13-17)19-15-22-14-6-2-5-9-20(22)23(19)18-7-3-1-4-8-18;/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2;1H/q+1;/p-1
InChIKeyMKKRSEONMADQLS-UHFFFAOYSA-M
XLogP1.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.20
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium 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 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The IUPAC name of 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 21177686) is 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.
What is the SMILES notation for 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The canonical SMILES for 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is Brc1ccc(-c2c[n+]3c(n2-c2ccccc2)CCCCC3)cc1.[Br-].
What is the InChIKey of 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
The InChIKey is MKKRSEONMADQLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20BrN2.BrH/c21-17-12-10-16(11-13-17)19-15-22-14-6-2-5-9-20(22)23(19)18-7-3-1-4-8-18;/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2;1H/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?
2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 448.20 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 21177686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).