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

C20H22ClN2O+ — CID 2874515

IUPAC2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESOC1(c2ccc(Cl)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1
InChIInChI=1S/C20H22ClN2O/c21-17-12-10-16(11-13-17)20(24)15-22-14-6-2-5-9-19(22)23(20)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1
InChIKeyTURNCXIWHSWEIA-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.99
Rot. Bonds2

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

2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 2874515) has the molecular formula C20H22ClN2O+ and a molecular weight of 341.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID2874515
Molecular FormulaC20H22ClN2O+
Molecular Weight341.86 g/mol
Exact Mass341.14
IUPAC Name2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESOC1(c2ccc(Cl)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1
InChIInChI=1S/C20H22ClN2O/c21-17-12-10-16(11-13-17)20(24)15-22-14-6-2-5-9-19(22)23(20)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1
InChIKeyTURNCXIWHSWEIA-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 2874515) is 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is OC1(c2ccc(Cl)cc2)C[N+]2=C(CCCCC2)N1c1ccccc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is TURNCXIWHSWEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN2O/c21-17-12-10-16(11-13-17)20(24)15-22-14-6-2-5-9-19(22)23(20)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,24H,2,5-6,9,14-15H2/q+1.
What are the key properties of 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
2-(4-chlorophenyl)-1-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 2-(4-chlorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 2874515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).