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

C27H29N2O+ — CID 21176782

IUPAC1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium
SMILESCOc1ccc(N2C3=[N+](CCCCC3)CC2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N2O/c1-30-25-17-15-24(16-18-25)29-26(20-28-19-7-3-6-10-27(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21/h2,4-5,8-9,11-18,26H,3,6-7,10,19-20H2,1H3/q+1
InChIKeyIFJTWVQRTACHLW-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.91
Rot. Bonds4

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

1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium (PubChem CID 21176782) has the molecular formula C27H29N2O+ and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium
PubChem CID21176782
Molecular FormulaC27H29N2O+
Molecular Weight397.54 g/mol
Exact Mass397.23
IUPAC Name1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium
SMILESCOc1ccc(N2C3=[N+](CCCCC3)CC2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N2O/c1-30-25-17-15-24(16-18-25)29-26(20-28-19-7-3-6-10-27(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21/h2,4-5,8-9,11-18,26H,3,6-7,10,19-20H2,1H3/q+1
InChIKeyIFJTWVQRTACHLW-UHFFFAOYSA-N
XLogP5.91
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
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-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium?
The IUPAC name of 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium (CID 21176782) is 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium is COc1ccc(N2C3=[N+](CCCCC3)CC2c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium?
The InChIKey is IFJTWVQRTACHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O/c1-30-25-17-15-24(16-18-25)29-26(20-28-19-7-3-6-10-27(28)29)23-13-11-22(12-14-23)21-8-4-2-5-9-21/h2,4-5,8-9,11-18,26H,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-hexahydro-2H-imidazo[1,2-a]azepin-4-ium?
1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium has a molecular weight of 397.54 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 21176782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).