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

C26H27BrN2O — CID 45135202

IUPAC1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESOC1(c2ccc(-c3ccccc3)cc2)CN(c2ccccc2)C2=[N+]1CCCCC2.[Br-]
InChIInChI=1S/C26H27N2O.BrH/c29-26(23-17-15-22(16-18-23)21-10-4-1-5-11-21)20-27(24-12-6-2-7-13-24)25-14-8-3-9-19-28(25)26;/h1-2,4-7,10-13,15-18,29H,3,8-9,14,19-20H2;1H/q+1;/p-1
InChIKeyVVIDCCRYMLRCRN-UHFFFAOYSA-M
MW463.42 g/mol
LogP2.01
Rot. Bonds3

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

1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 45135202) has the molecular formula C26H27BrN2O and a molecular weight of 463.42 g/mol. Its IUPAC name is 1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

Compound Name1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
PubChem CID45135202
Molecular FormulaC26H27BrN2O
Molecular Weight463.42 g/mol
Exact Mass462.13
IUPAC Name1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
SMILESOC1(c2ccc(-c3ccccc3)cc2)CN(c2ccccc2)C2=[N+]1CCCCC2.[Br-]
InChIInChI=1S/C26H27N2O.BrH/c29-26(23-17-15-22(16-18-23)21-10-4-1-5-11-21)20-27(24-12-6-2-7-13-24)25-14-8-3-9-19-28(25)26;/h1-2,4-7,10-13,15-18,29H,3,8-9,14,19-20H2;1H/q+1;/p-1
InChIKeyVVIDCCRYMLRCRN-UHFFFAOYSA-M
XLogP2.01
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 52.01
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-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The IUPAC name of 1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 45135202) is 1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.
What is the SMILES notation for 1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The canonical SMILES for 1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is OC1(c2ccc(-c3ccccc3)cc2)CN(c2ccccc2)C2=[N+]1CCCCC2.[Br-].
What is the InChIKey of 1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
The InChIKey is VVIDCCRYMLRCRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N2O.BrH/c29-26(23-17-15-22(16-18-23)21-10-4-1-5-11-21)20-27(24-12-6-2-7-13-24)25-14-8-3-9-19-28(25)26;/h1-2,4-7,10-13,15-18,29H,3,8-9,14,19-20H2;1H/q+1;/p-1.
What are the key properties of 1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?
1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 463.42 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(4-phenylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 45135202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).