didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate

C40H77NO3S — CID 18702865

IUPACdidecyl(dimethyl)azanium;2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C22H48N.C18H30O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h5-22H2,1-4H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1
InChIKeyOQBVTQLOVIALMG-UHFFFAOYSA-M
MW652.13 g/mol
LogP12.40
Rot. Bonds30

About didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate

didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate (PubChem CID 18702865) has the molecular formula C40H77NO3S and a molecular weight of 652.13 g/mol. Its IUPAC name is didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate.

Molecular Properties

Compound Namedidecyl(dimethyl)azanium;2-dodecylbenzenesulfonate
PubChem CID18702865
Molecular FormulaC40H77NO3S
Molecular Weight652.13 g/mol
Exact Mass651.56
IUPAC Namedidecyl(dimethyl)azanium;2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C22H48N.C18H30O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h5-22H2,1-4H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1
InChIKeyOQBVTQLOVIALMG-UHFFFAOYSA-M
XLogP12.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.13
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate 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

sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063

Frequently Asked Questions

What is the IUPAC name of didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate?
The IUPAC name of didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate (CID 18702865) is didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate.
What is the SMILES notation for didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate?
The canonical SMILES for didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate?
The InChIKey is OQBVTQLOVIALMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.C18H30O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h5-22H2,1-4H3;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1.
What are the key properties of didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate?
didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate has a molecular weight of 652.13 g/mol, XLogP of 12.40, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate is sourced from PubChem (CID 18702865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).