1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide

C24H32BrNO — CID 159037785

IUPAC1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-]
InChIInChI=1S/C24H32NO.BrH/c1-20-11-10-12-21(2)24(20)17-23(26)19-25(15-8-3-4-9-16-25)18-22-13-6-5-7-14-22;/h5-7,10-14H,3-4,8-9,15-19H2,1-2H3;1H/q+1;/p-1
InChIKeyIBUDDUADSCIPRK-UHFFFAOYSA-M
MW430.43 g/mol
LogP2.01
Rot. Bonds6

About 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide

1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide (PubChem CID 159037785) has the molecular formula C24H32BrNO and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide.

Molecular Properties

Compound Name1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
PubChem CID159037785
Molecular FormulaC24H32BrNO
Molecular Weight430.43 g/mol
Exact Mass429.17
IUPAC Name1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-]
InChIInChI=1S/C24H32NO.BrH/c1-20-11-10-12-21(2)24(20)17-23(26)19-25(15-8-3-4-9-16-25)18-22-13-6-5-7-14-22;/h5-7,10-14H,3-4,8-9,15-19H2,1-2H3;1H/q+1;/p-1
InChIKeyIBUDDUADSCIPRK-UHFFFAOYSA-M
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657
1-(1-benzylazepan-1-ium-1-yl)-3-(4-chloro-2,6-dimethylphenyl)propan-2-one;yttrium
CID 160826821
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-2-one;yttrium
CID 158612693
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylphenyl)acetamide bromide
CID 159015876
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
1,1-dibenzylazepan-1-ium
CID 21458884
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate
CID 155100192
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methylnaphthalen-1-yl)acetamide
CID 155615075
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide?
The IUPAC name of 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide (CID 159037785) is 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide.
What is the SMILES notation for 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide?
The canonical SMILES for 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide is Cc1cccc(C)c1CC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.[Br-].
What is the InChIKey of 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide?
The InChIKey is IBUDDUADSCIPRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32NO.BrH/c1-20-11-10-12-21(2)24(20)17-23(26)19-25(15-8-3-4-9-16-25)18-22-13-6-5-7-14-22;/h5-7,10-14H,3-4,8-9,15-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide?
1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide has a molecular weight of 430.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylazepan-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one bromide is sourced from PubChem (CID 159037785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).