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

C20H22BrClN2O — CID 21205730

IUPAC3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESOC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCCCC2.[Br-]
InChIInChI=1S/C20H22ClN2O.BrH/c21-17-12-10-16(11-13-17)20(24)15-22(18-7-3-1-4-8-18)19-9-5-2-6-14-23(19)20;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2;1H/q+1;/p-1
InChIKeyMHWPDXAWDLGJLE-UHFFFAOYSA-M
MW421.77 g/mol
LogP0.99
Rot. Bonds2

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

3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 21205730) has the molecular formula C20H22BrClN2O and a molecular weight of 421.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID21205730
Molecular FormulaC20H22BrClN2O
Molecular Weight421.77 g/mol
Exact Mass420.06
IUPAC Name3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESOC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCCCC2.[Br-]
InChIInChI=1S/C20H22ClN2O.BrH/c21-17-12-10-16(11-13-17)20(24)15-22(18-7-3-1-4-8-18)19-9-5-2-6-14-23(19)20;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2;1H/q+1;/p-1
InChIKeyMHWPDXAWDLGJLE-UHFFFAOYSA-M
XLogP0.99
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-chlorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031025
(3S)-1-(4-chlorophenyl)-3-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 6923229
1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135263
(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 30284896
3-(4-chlorophenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135714
3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4062328
3-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 45123562
3-(4-bromophenyl)-1-phenyl-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4146719
3-(4-chlorophenyl)-1-[4-(difluoromethoxy)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 45132242
(3R)-3-[4-(difluoromethoxy)phenyl]-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095604
4-[3-(4-chlorophenyl)-3-hydroxy-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one;propan-2-ol;bromide
CID 21205737
1,3-bis(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 45135658

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 21205730) is 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is OC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCCCC2.[Br-].
What is the InChIKey of 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is MHWPDXAWDLGJLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22ClN2O.BrH/c21-17-12-10-16(11-13-17)20(24)15-22(18-7-3-1-4-8-18)19-9-5-2-6-14-23(19)20;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 421.77 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 21205730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).