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

C21H25N2O+ — CID 4062328

IUPAC3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCCCC3)cc1
InChIInChI=1S/C21H25N2O/c1-17-11-13-18(14-12-17)21(24)16-22(19-8-4-2-5-9-19)20-10-6-3-7-15-23(20)21/h2,4-5,8-9,11-14,24H,3,6-7,10,15-16H2,1H3/q+1
InChIKeyHKVOBOFLHBOLHL-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.65
Rot. Bonds2

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

3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 4062328) has the molecular formula C21H25N2O+ and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID4062328
Molecular FormulaC21H25N2O+
Molecular Weight321.44 g/mol
Exact Mass321.20
IUPAC Name3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCCCC3)cc1
InChIInChI=1S/C21H25N2O/c1-17-11-13-18(14-12-17)21(24)16-22(19-8-4-2-5-9-19)20-10-6-3-7-15-23(20)21/h2,4-5,8-9,11-14,24H,3,6-7,10,15-16H2,1H3/q+1
InChIKeyHKVOBOFLHBOLHL-UHFFFAOYSA-N
XLogP3.65
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.65
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 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 4062328) is 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is Cc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCCCC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is HKVOBOFLHBOLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O/c1-17-11-13-18(14-12-17)21(24)16-22(19-8-4-2-5-9-19)20-10-6-3-7-15-23(20)21/h2,4-5,8-9,11-14,24H,3,6-7,10,15-16H2,1H3/q+1.
What are the key properties of 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 321.44 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-phenyl-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 4062328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).