3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate

C17H38N2O3S — CID 150280621

IUPAC3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate
SMILESCNCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C17H38N2O3S/c1-18-14-11-9-7-5-4-6-8-10-12-15-19(2,3)16-13-17-23(20,21)22/h18H,4-17H2,1-3H3
InChIKeyGFMNHIDYQJWDSK-UHFFFAOYSA-N
MW350.57 g/mol
LogP2.73
Rot. Bonds16

About 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate (PubChem CID 150280621) has the molecular formula C17H38N2O3S and a molecular weight of 350.57 g/mol. Its IUPAC name is 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate
PubChem CID150280621
Molecular FormulaC17H38N2O3S
Molecular Weight350.57 g/mol
Exact Mass350.26
IUPAC Name3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate
SMILESCNCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C17H38N2O3S/c1-18-14-11-9-7-5-4-6-8-10-12-15-19(2,3)16-13-17-23(20,21)22/h18H,4-17H2,1-3H3
InChIKeyGFMNHIDYQJWDSK-UHFFFAOYSA-N
XLogP2.73
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-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

3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
lithium 3-(methylamino)propane-1-sulfonate
CID 118522959
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate (CID 150280621) is 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate is CNCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate?
The InChIKey is GFMNHIDYQJWDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N2O3S/c1-18-14-11-9-7-5-4-6-8-10-12-15-19(2,3)16-13-17-23(20,21)22/h18H,4-17H2,1-3H3.
What are the key properties of 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate has a molecular weight of 350.57 g/mol, XLogP of 2.73, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 150280621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).