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

C27H29N2O2+ — CID 3622615

IUPAC1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCOc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N2O2/c1-31-25-17-15-24(16-18-25)29-26-10-6-3-7-19-28(26)20-27(29,30)23-13-11-22(12-14-23)21-8-4-2-5-9-21/h2,4-5,8-9,11-18,30H,3,6-7,10,19-20H2,1H3/q+1
InChIKeyOYHAUDZZBRVRGK-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.01
Rot. Bonds4

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

1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 3622615) has the molecular formula C27H29N2O2+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID3622615
Molecular FormulaC27H29N2O2+
Molecular Weight413.54 g/mol
Exact Mass413.22
IUPAC Name1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCOc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N2O2/c1-31-25-17-15-24(16-18-25)29-26-10-6-3-7-19-28(26)20-27(29,30)23-13-11-22(12-14-23)21-8-4-2-5-9-21/h2,4-5,8-9,11-18,30H,3,6-7,10,19-20H2,1H3/q+1
InChIKeyOYHAUDZZBRVRGK-UHFFFAOYSA-N
XLogP5.01
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 3622615) is 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is COc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is OYHAUDZZBRVRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O2/c1-31-25-17-15-24(16-18-25)29-26-10-6-3-7-19-28(26)20-27(29,30)23-13-11-22(12-14-23)21-8-4-2-5-9-21/h2,4-5,8-9,11-18,30H,3,6-7,10,19-20H2,1H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 413.54 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 3622615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).