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

C27H33BrN2O — CID 163409515

IUPAC1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILESCOC1CCC([n+]2cc(-c3ccc(-c4ccccc4)cc3)n3c2CCCCC3)CC1.[Br-]
InChIInChI=1S/C27H33N2O.BrH/c1-30-25-17-15-24(16-18-25)29-20-26(28-19-7-3-6-10-27(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21;/h2,4-5,8-9,11-14,20,24-25H,3,6-7,10,15-19H2,1H3;1H/q+1;/p-1
InChIKeyOOINZUGXCHVLOD-UHFFFAOYSA-M
MW481.48 g/mol
LogP2.97
Rot. Bonds4

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

1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (PubChem CID 163409515) has the molecular formula C27H33BrN2O and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.

Molecular Properties

Compound Name1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
PubChem CID163409515
Molecular FormulaC27H33BrN2O
Molecular Weight481.48 g/mol
Exact Mass480.18
IUPAC Name1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILESCOC1CCC([n+]2cc(-c3ccc(-c4ccccc4)cc3)n3c2CCCCC3)CC1.[Br-]
InChIInChI=1S/C27H33N2O.BrH/c1-30-25-17-15-24(16-18-25)29-20-26(28-19-7-3-6-10-27(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21;/h2,4-5,8-9,11-14,20,24-25H,3,6-7,10,15-19H2,1H3;1H/q+1;/p-1
InChIKeyOOINZUGXCHVLOD-UHFFFAOYSA-M
XLogP2.97
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide with MolForge

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Related Compounds

3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
CID 767584
1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 1416114
1-methyl-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
CID 16196142
3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
CID 1548076
Antibacterial agent 99
CID 45123547
Antibacterial agent 100
CID 45145294
2-(4-Methylphenyl)-1-[(4-methylphenyl)methyl]-4-phenylimidazole
CID 102491379
2-Fluoro-4-(3-methoxypropyl)-1-triphenylmethylimidazole
CID 20432336
(6R)-3-[3-(fluoromethyl)-4-methylphenyl]-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90367538
1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-N,N-dimethyl-1-(oxan-4-yl)methanamine
CID 123891312
1,2-di-p-tolyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 16236515
1-Butyl-2,5-di-p-tolyl-1h-imidazole
CID 122388334

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The IUPAC name of 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (CID 163409515) is 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.
What is the SMILES notation for 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The canonical SMILES for 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is COC1CCC([n+]2cc(-c3ccc(-c4ccccc4)cc3)n3c2CCCCC3)CC1.[Br-].
What is the InChIKey of 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The InChIKey is OOINZUGXCHVLOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N2O.BrH/c1-30-25-17-15-24(16-18-25)29-20-26(28-19-7-3-6-10-27(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21;/h2,4-5,8-9,11-14,20,24-25H,3,6-7,10,15-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide has a molecular weight of 481.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is sourced from PubChem (CID 163409515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).