3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate

C24H50N2O4S — CID 5067680

IUPAC3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C24H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(27)25-20-17-21-26(2,3)22-18-23-31(28,29)30/h4-23H2,1-3H3,(H-,25,27,28,29,30)
InChIKeyCLCSYZQBLQDRQU-UHFFFAOYSA-N
MW462.74 g/mol
LogP4.99
Rot. Bonds22

About 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate

3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 5067680) has the molecular formula C24H50N2O4S and a molecular weight of 462.74 g/mol. Its IUPAC name is 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID5067680
Molecular FormulaC24H50N2O4S
Molecular Weight462.74 g/mol
Exact Mass462.35
IUPAC Name3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C24H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(27)25-20-17-21-26(2,3)22-18-23-31(28,29)30/h4-23H2,1-3H3,(H-,25,27,28,29,30)
InChIKeyCLCSYZQBLQDRQU-UHFFFAOYSA-N
XLogP4.99
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.74
LogP ≤ 54.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate (CID 5067680) is 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate is CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is CLCSYZQBLQDRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(27)25-20-17-21-26(2,3)22-18-23-31(28,29)30/h4-23H2,1-3H3,(H-,25,27,28,29,30).
What are the key properties of 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 462.74 g/mol, XLogP of 4.99, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 5067680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).