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

C27H29N2O+ — CID 4177665

IUPAC1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N2O/c1-21-11-17-25(18-12-21)29-26-10-6-3-7-19-28(26)20-27(29,30)24-15-13-23(14-16-24)22-8-4-2-5-9-22/h2,4-5,8-9,11-18,30H,3,6-7,10,19-20H2,1H3/q+1
InChIKeyLGWLGGJAFGWMQU-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.31
Rot. Bonds3

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

1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 4177665) has the molecular formula C27H29N2O+ and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID4177665
Molecular FormulaC27H29N2O+
Molecular Weight397.54 g/mol
Exact Mass397.23
IUPAC Name1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N2O/c1-21-11-17-25(18-12-21)29-26-10-6-3-7-19-28(26)20-27(29,30)24-15-13-23(14-16-24)22-8-4-2-5-9-22/h2,4-5,8-9,11-18,30H,3,6-7,10,19-20H2,1H3/q+1
InChIKeyLGWLGGJAFGWMQU-UHFFFAOYSA-N
XLogP5.31
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.31
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-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of 1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 4177665) is 1-(4-methylphenyl)-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-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for 1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is Cc1ccc(N2C3=[N+](CCCCC3)CC2(O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is LGWLGGJAFGWMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O/c1-21-11-17-25(18-12-21)29-26-10-6-3-7-19-28(26)20-27(29,30)24-15-13-23(14-16-24)22-8-4-2-5-9-22/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-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 397.54 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 4177665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).