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

C21H24ClN2O+ — CID 986977

IUPAC(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,25H,2-5,14-15H2,1H3/q+1/t21-/m1/s1
InChIKeyJLKDNQXOAXIWJH-OAQYLSRUSA-N
MW355.89 g/mol
LogP4.30
Rot. Bonds2

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

(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 986977) has the molecular formula C21H24ClN2O+ and a molecular weight of 355.89 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID986977
Molecular FormulaC21H24ClN2O+
Molecular Weight355.89 g/mol
Exact Mass355.16
IUPAC Name(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,25H,2-5,14-15H2,1H3/q+1/t21-/m1/s1
InChIKeyJLKDNQXOAXIWJH-OAQYLSRUSA-N
XLogP4.30
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 54.30
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

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-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 40630793
1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4076863
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-ethoxyphenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4606782
2-[4-(difluoromethoxy)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 21176667
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273798
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
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
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 981835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 986977) is (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is Cc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is JLKDNQXOAXIWJH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24ClN2O/c1-16-6-12-19(13-7-16)24-20-5-3-2-4-14-23(20)15-21(24,25)17-8-10-18(22)11-9-17/h6-13,25H,2-5,14-15H2,1H3/q+1/t21-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 355.89 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 986977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).