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

C20H22ClN2O+ — CID 4076863

IUPAC1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESOC1(c2ccccc2)C[N+]2=C(CCCCC2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN2O/c21-17-10-12-18(13-11-17)23-19-9-5-2-6-14-22(19)15-20(23,24)16-7-3-1-4-8-16/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1
InChIKeyMELDCHYPEUNVCK-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.99
Rot. Bonds2

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

1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 4076863) has the molecular formula C20H22ClN2O+ and a molecular weight of 341.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID4076863
Molecular FormulaC20H22ClN2O+
Molecular Weight341.86 g/mol
Exact Mass341.14
IUPAC Name1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESOC1(c2ccccc2)C[N+]2=C(CCCCC2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN2O/c21-17-10-12-18(13-11-17)23-19-9-5-2-6-14-22(19)15-20(23,24)16-7-3-1-4-8-16/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1
InChIKeyMELDCHYPEUNVCK-UHFFFAOYSA-N
XLogP3.99
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.99
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

(2R)-1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 40630793
(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 986977
2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3770351
(2R)-1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 853520
1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4177665
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273759
5-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-2-phenyl-4H-pyrazol-3-one
CID 21205197
4-[2-(4-chlorophenyl)-2-hydroxy-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 21179338
(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 981835
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
2-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4606782

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 4076863) is 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is OC1(c2ccccc2)C[N+]2=C(CCCCC2)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is MELDCHYPEUNVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN2O/c21-17-10-12-18(13-11-17)23-19-9-5-2-6-14-22(19)15-20(23,24)16-7-3-1-4-8-16/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 341.86 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 4076863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).