methyl-dioctyl-(3-sulfanylpropyl)azanium

C20H44NS+ — CID 57456254

IUPACmethyl-dioctyl-(3-sulfanylpropyl)azanium
SMILESCCCCCCCC[N+](C)(CCCS)CCCCCCCC
InChIInChI=1S/C20H43NS/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2/h4-20H2,1-3H3/p+1
InChIKeyZLJRNZMXIWUCDN-UHFFFAOYSA-O
MW330.65 g/mol
LogP6.47
Rot. Bonds17

About methyl-dioctyl-(3-sulfanylpropyl)azanium

methyl-dioctyl-(3-sulfanylpropyl)azanium (PubChem CID 57456254) has the molecular formula C20H44NS+ and a molecular weight of 330.65 g/mol. Its IUPAC name is methyl-dioctyl-(3-sulfanylpropyl)azanium.

Molecular Properties

Compound Namemethyl-dioctyl-(3-sulfanylpropyl)azanium
PubChem CID57456254
Molecular FormulaC20H44NS+
Molecular Weight330.65 g/mol
Exact Mass330.32
IUPAC Namemethyl-dioctyl-(3-sulfanylpropyl)azanium
SMILESCCCCCCCC[N+](C)(CCCS)CCCCCCCC
InChIInChI=1S/C20H43NS/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2/h4-20H2,1-3H3/p+1
InChIKeyZLJRNZMXIWUCDN-UHFFFAOYSA-O
XLogP6.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.65
LogP ≤ 56.47
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl-dioctyl-(3-sulfanylpropyl)azanium 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

N,N,N-trimethyl(11-mercaptoundecyl)ammonium chloride
CID 25269274
Dimethyl-(11-sulfanylundecyl)-tetradecylazanium chloride
CID 25268922
Decyl-dimethyl-(11-sulfanylundecyl)azanium chloride
CID 25269619
Dodecyl-dimethyl-(11-sulfanylundecyl)azanium chloride
CID 25269621
Bis(beta-dimethyl octylammonium ethyl)disulfide
CID 3081181
N,N,N-Trimethyl-11-sulfanylundecan-1-aminium
CID 25269275
(16-Mercaptohexadecyl)trimethylammonium bromide
CID 90036880
1-Dodecanaminium, N,N,N-triethyl-12-mercapto-, bromide
CID 11552684
Triethyl(12-sulfanyldodecyl)azanium
CID 11552685
Hexadecyl-dimethyl-(2-sulfanylethyl)azanium
CID 20825045
Trimethyl(10-sulfanyldecyl)azanium
CID 22138737
N,N,N-Trimethyl-11-sulfanylundecan-1-aminium bromide
CID 71310936

Frequently Asked Questions

What is the IUPAC name of methyl-dioctyl-(3-sulfanylpropyl)azanium?
The IUPAC name of methyl-dioctyl-(3-sulfanylpropyl)azanium (CID 57456254) is methyl-dioctyl-(3-sulfanylpropyl)azanium.
What is the SMILES notation for methyl-dioctyl-(3-sulfanylpropyl)azanium?
The canonical SMILES for methyl-dioctyl-(3-sulfanylpropyl)azanium is CCCCCCCC[N+](C)(CCCS)CCCCCCCC.
What is the InChIKey of methyl-dioctyl-(3-sulfanylpropyl)azanium?
The InChIKey is ZLJRNZMXIWUCDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H43NS/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2/h4-20H2,1-3H3/p+1.
What are the key properties of methyl-dioctyl-(3-sulfanylpropyl)azanium?
methyl-dioctyl-(3-sulfanylpropyl)azanium has a molecular weight of 330.65 g/mol, XLogP of 6.47, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctyl-(3-sulfanylpropyl)azanium is sourced from PubChem (CID 57456254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).