3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate

C15H33NO3S — CID 141244074

IUPAC3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate
SMILESCCCCCCCCCCC(C)(CC[NH2+]C)S(=O)(=O)[O-]
InChIInChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-12-15(2,13-14-16-3)20(17,18)19/h16H,4-14H2,1-3H3,(H,17,18,19)
InChIKeyXSQUQIMLVOLHON-UHFFFAOYSA-N
MW307.50 g/mol
LogP2.40
Rot. Bonds13

About 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate

3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate (PubChem CID 141244074) has the molecular formula C15H33NO3S and a molecular weight of 307.50 g/mol. Its IUPAC name is 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate.

Molecular Properties

Compound Name3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate
PubChem CID141244074
Molecular FormulaC15H33NO3S
Molecular Weight307.50 g/mol
Exact Mass307.22
IUPAC Name3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate
SMILESCCCCCCCCCCC(C)(CC[NH2+]C)S(=O)(=O)[O-]
InChIInChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-12-15(2,13-14-16-3)20(17,18)19/h16H,4-14H2,1-3H3,(H,17,18,19)
InChIKeyXSQUQIMLVOLHON-UHFFFAOYSA-N
XLogP2.40
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate 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

methyl(tridecyl)azanium sulfate
CID 138754430
3-methyl-3-(3-methylicosan-3-ylsulfonyl)icosane
CID 169224285
butyl(methyl)azanium;hydrogen sulfate
CID 156631435
potassium 12-fluoropentacosane-12-sulfonate
CID 175528903
sodium 12-fluoropentacosane-12-sulfonate
CID 175529495
lithium 1,1-difluorohexane-1-sulfonate
CID 122481859
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
3,3-dimethylheptyl(methyl)azanium
CID 144987643
2,2-dimethylnonadecane;oxosilane
CID 158610214
dodecyl(methyl)azanium nitrate
CID 161374202
azane;2,2-dimethylundecane
CID 172735807

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate?
The IUPAC name of 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate (CID 141244074) is 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate.
What is the SMILES notation for 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate?
The canonical SMILES for 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate is CCCCCCCCCCC(C)(CC[NH2+]C)S(=O)(=O)[O-].
What is the InChIKey of 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate?
The InChIKey is XSQUQIMLVOLHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-12-15(2,13-14-16-3)20(17,18)19/h16H,4-14H2,1-3H3,(H,17,18,19).
What are the key properties of 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate?
3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate has a molecular weight of 307.50 g/mol, XLogP of 2.40, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methylazaniumyl)tridecane-3-sulfonate is sourced from PubChem (CID 141244074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).