1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide

C23H45BrN2O — CID 68602468

IUPAC1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
SMILESC=CC[N+]1(C)CCCN(C(=O)CCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C23H45N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-17-23(26)24-18-16-21-25(3,20-5-2)22-19-24;/h5H,2,4,6-22H2,1,3H3;1H/q+1;/p-1
InChIKeyKAIBFUMUNAQKMA-UHFFFAOYSA-M
MW445.53 g/mol
LogP2.56
Rot. Bonds14

About 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide

1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide (PubChem CID 68602468) has the molecular formula C23H45BrN2O and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide.

Molecular Properties

Compound Name1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
PubChem CID68602468
Molecular FormulaC23H45BrN2O
Molecular Weight445.53 g/mol
Exact Mass444.27
IUPAC Name1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide
SMILESC=CC[N+]1(C)CCCN(C(=O)CCCCCCCCCCCCC)CC1.[Br-]
InChIInChI=1S/C23H45N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-17-23(26)24-18-16-21-25(3,20-5-2)22-19-24;/h5H,2,4,6-22H2,1,3H3;1H/q+1;/p-1
InChIKeyKAIBFUMUNAQKMA-UHFFFAOYSA-M
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-methyl-4-prop-2-enyl-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

Related Compounds

1-(4-Ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24944583
1-(4-Methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide
CID 24944739
Diethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide
CID 72196399
Dimethyl-[3-[methyl(tetradecanoyl)amino]propyl]-prop-2-enylazanium bromide
CID 72196406
Diethyl-[2-[hexadecanoyl(methyl)amino]ethyl]-prop-2-enylazanium bromide
CID 72196572
3-[Hexadecanoyl(methyl)amino]propyl-dimethyl-prop-2-enylazanium bromide
CID 72196580
Dimethyl-[2-[methyl(tetradecanoyl)amino]ethyl]-prop-2-enylazanium bromide
CID 73346465
1-(4-Ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one bromide
CID 24944818
1-(4-Methyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one bromide
CID 24945822
1-(4-Ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
CID 24944584
1-(4-Methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one
CID 24944740
1-(4-Ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one
CID 24944819

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide?
The IUPAC name of 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide (CID 68602468) is 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide.
What is the SMILES notation for 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide?
The canonical SMILES for 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide is C=CC[N+]1(C)CCCN(C(=O)CCCCCCCCCCCCC)CC1.[Br-].
What is the InChIKey of 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide?
The InChIKey is KAIBFUMUNAQKMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H45N2O.BrH/c1-4-6-7-8-9-10-11-12-13-14-15-17-23(26)24-18-16-21-25(3,20-5-2)22-19-24;/h5H,2,4,6-22H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide?
1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide has a molecular weight of 445.53 g/mol, XLogP of 2.56, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4-prop-2-enyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one bromide is sourced from PubChem (CID 68602468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).