1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide

C27H46BrFN2O — CID 71524070

IUPAC1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide
SMILESCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccc(F)cc2)CC1.[Br-]
InChIInChI=1S/C27H46FN2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-15-27(31)29-20-14-22-30(2,23-21-29)24-25-16-18-26(28)19-17-25;/h16-19H,3-15,20-24H2,1-2H3;1H/q+1;/p-1
InChIKeyWVVPZWLMSGEPDE-UHFFFAOYSA-M
MW513.58 g/mol
LogP3.71
Rot. Bonds14

About 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide

1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide (PubChem CID 71524070) has the molecular formula C27H46BrFN2O and a molecular weight of 513.58 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide
PubChem CID71524070
Molecular FormulaC27H46BrFN2O
Molecular Weight513.58 g/mol
Exact Mass512.28
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide
SMILESCCCCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccc(F)cc2)CC1.[Br-]
InChIInChI=1S/C27H46FN2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-15-27(31)29-20-14-22-30(2,23-21-29)24-25-16-18-26(28)19-17-25;/h16-19H,3-15,20-24H2,1-2H3;1H/q+1;/p-1
InChIKeyWVVPZWLMSGEPDE-UHFFFAOYSA-M
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide (CID 71524070) is 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide is CCCCCCCCCCCCCC(=O)N1CCC[N+](C)(Cc2ccc(F)cc2)CC1.[Br-].
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide?
The InChIKey is WVVPZWLMSGEPDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46FN2O.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-15-27(31)29-20-14-22-30(2,23-21-29)24-25-16-18-26(28)19-17-25;/h16-19H,3-15,20-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide?
1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide has a molecular weight of 513.58 g/mol, XLogP of 3.71, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]tetradecan-1-one bromide is sourced from PubChem (CID 71524070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).