1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide

C25H29BrN2O — CID 163409463

IUPAC1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILES[Br-].c1ccc(-c2ccc(-c3c[n+](C4CCOCC4)c4n3CCCCC4)cc2)cc1
InChIInChI=1S/C25H29N2O.BrH/c1-3-7-20(8-4-1)21-10-12-22(13-11-21)24-19-27(23-14-17-28-18-15-23)25-9-5-2-6-16-26(24)25;/h1,3-4,7-8,10-13,19,23H,2,5-6,9,14-18H2;1H/q+1;/p-1
InChIKeyQFUSUOBLWLGSHI-UHFFFAOYSA-M
MW453.42 g/mol
LogP2.19
Rot. Bonds3

About 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide

1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (PubChem CID 163409463) has the molecular formula C25H29BrN2O and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
PubChem CID163409463
Molecular FormulaC25H29BrN2O
Molecular Weight453.42 g/mol
Exact Mass452.15
IUPAC Name1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILES[Br-].c1ccc(-c2ccc(-c3c[n+](C4CCOCC4)c4n3CCCCC4)cc2)cc1
InChIInChI=1S/C25H29N2O.BrH/c1-3-7-20(8-4-1)21-10-12-22(13-11-21)24-19-27(23-14-17-28-18-15-23)25-9-5-2-6-16-26(24)25;/h1,3-4,7-8,10-13,19,23H,2,5-6,9,14-18H2;1H/q+1;/p-1
InChIKeyQFUSUOBLWLGSHI-UHFFFAOYSA-M
XLogP2.19
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.19
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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Related Compounds

3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
CID 767584
4-[3-(3-Ethoxypropyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine
CID 10544044
4-[5-(4-Fluoro-phenyl)-3-(tetrahydro-pyran-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 22464162
1,2-bis(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium
CID 1416114
2-Biphenyl-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 9550136
2-phenyl-1-(p-tolyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 21177692
4-(3-(1-isopropyl-4-(3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)benzyl)morpholine
CID 53321340
(5R)-5-[2-(4-fluorophenyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
CID 76324668
(5R)-5-(2-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
CID 76335487
1-methyl-2-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
CID 16196142
Imidazo(1,2-b)isoquinoline, 5,10-dihydro-2-phenyl-
CID 3043511
3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
CID 1548076

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The IUPAC name of 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (CID 163409463) is 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.
What is the SMILES notation for 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The canonical SMILES for 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is [Br-].c1ccc(-c2ccc(-c3c[n+](C4CCOCC4)c4n3CCCCC4)cc2)cc1.
What is the InChIKey of 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The InChIKey is QFUSUOBLWLGSHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N2O.BrH/c1-3-7-20(8-4-1)21-10-12-22(13-11-21)24-19-27(23-14-17-28-18-15-23)25-9-5-2-6-16-26(24)25;/h1,3-4,7-8,10-13,19,23H,2,5-6,9,14-18H2;1H/q+1;/p-1.
What are the key properties of 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide has a molecular weight of 453.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is sourced from PubChem (CID 163409463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).