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

C21H26ClN2O+ — CID 6596514

IUPAC(2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCc1ccc(N2[C@H]3CCCCC[NH+]3C[C@@]2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O/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/h6-13,20,25H,2-5,14-15H2,1H3/p+1/t20-,21+/m0/s1
InChIKeyQKBJYJLZSLIWFC-LEWJYISDSA-O
MW357.91 g/mol
LogP3.10
Rot. Bonds2

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

(2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 6596514) has the molecular formula C21H26ClN2O+ and a molecular weight of 357.91 g/mol. Its IUPAC name is (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name(2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID6596514
Molecular FormulaC21H26ClN2O+
Molecular Weight357.91 g/mol
Exact Mass357.17
IUPAC Name(2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCc1ccc(N2[C@H]3CCCCC[NH+]3C[C@@]2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O/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/h6-13,20,25H,2-5,14-15H2,1H3/p+1/t20-,21+/m0/s1
InChIKeyQKBJYJLZSLIWFC-LEWJYISDSA-O
XLogP3.10
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 6596514) is (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol is Cc1ccc(N2[C@H]3CCCCC[NH+]3C[C@@]2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is QKBJYJLZSLIWFC-LEWJYISDSA-O. The full InChI is InChI=1S/C21H25ClN2O/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/h6-13,20,25H,2-5,14-15H2,1H3/p+1/t20-,21+/m0/s1.
What are the key properties of (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol?
(2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 357.91 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9aR)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,4,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 6596514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).