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

C28H31N2O2+ — CID 30284848

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

(3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 30284848) has the molecular formula C28H31N2O2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

• Compound Name: (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
• PubChem CID: 30284848
• Molecular Formula: C28H31N2O2+
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.24
• IUPAC Name: (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
• SMILES: CCOc1ccc(N2C[C@](O)(c3ccc(-c4ccccc4)cc3)[N+]3=C2CCCCC3)cc1
• InChI: InChI=1S/C28H31N2O2/c1-2-32-26-18-16-25(17-19-26)29-21-28(31,30-20-8-4-7-11-27(29)30)24-14-12-23(13-15-24)22-9-5-3-6-10-22/h3,5-6,9-10,12-19,31H,2,4,7-8,11,20-21H2,1H3/q+1/t28-/m0/s1
• InChIKey: NPSFPWWRHFBOPV-NDEPHWFRSA-N
• XLogP: 5.40
• TPSA: 35.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 30284848) is (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

What is the SMILES notation for (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The canonical SMILES for (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is CCOc1ccc(N2C[C@](O)(c3ccc(-c4ccccc4)cc3)[N+]3=C2CCCCC3)cc1.

What is the InChIKey of (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The InChIKey is NPSFPWWRHFBOPV-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N2O2/c1-2-32-26-18-16-25(17-19-26)29-21-28(31,30-20-8-4-7-11-27(29)30)24-14-12-23(13-15-24)22-9-5-3-6-10-22/h3,5-6,9-10,12-19,31H,2,4,7-8,11,20-21H2,1H3/q+1/t28-/m0/s1.

What are the key properties of (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

(3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 427.57 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 30284848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).