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

C26H26ClN2O+ — CID 45135263

IUPAC1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESOC1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2
InChIInChI=1S/C26H26ClN2O/c27-23-14-16-24(17-15-23)28-19-26(30,29-18-6-2-5-9-25(28)29)22-12-10-21(11-13-22)20-7-3-1-4-8-20/h1,3-4,7-8,10-17,30H,2,5-6,9,18-19H2/q+1
InChIKeyIHXBNNKSOXYFMA-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.66
Rot. Bonds3

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

1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 45135263) has the molecular formula C26H26ClN2O+ and a molecular weight of 417.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID45135263
Molecular FormulaC26H26ClN2O+
Molecular Weight417.96 g/mol
Exact Mass417.17
IUPAC Name1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESOC1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2
InChIInChI=1S/C26H26ClN2O/c27-23-14-16-24(17-15-23)28-19-26(30,29-18-6-2-5-9-25(28)29)22-12-10-21(11-13-22)20-7-3-1-4-8-20/h1,3-4,7-8,10-17,30H,2,5-6,9,18-19H2/q+1
InChIKeyIHXBNNKSOXYFMA-UHFFFAOYSA-N
XLogP5.66
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.66
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 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 45135263) is 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is OC1(c2ccc(-c3ccccc3)cc2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is IHXBNNKSOXYFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN2O/c27-23-14-16-24(17-15-23)28-19-26(30,29-18-6-2-5-9-25(28)29)22-12-10-21(11-13-22)20-7-3-1-4-8-20/h1,3-4,7-8,10-17,30H,2,5-6,9,18-19H2/q+1.
What are the key properties of 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 417.96 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 45135263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).