4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate

C25H52N2O4S — CID 59639243

IUPAC4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C25H52N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(28)26-21-19-23-27(2,3)22-17-18-24-32(29,30)31/h4-24H2,1-3H3,(H-,26,28,29,30,31)
InChIKeyKRBGKDXVUFMEOQ-UHFFFAOYSA-N
MW476.77 g/mol
LogP5.38
Rot. Bonds23

About 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate

4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate (PubChem CID 59639243) has the molecular formula C25H52N2O4S and a molecular weight of 476.77 g/mol. Its IUPAC name is 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
PubChem CID59639243
Molecular FormulaC25H52N2O4S
Molecular Weight476.77 g/mol
Exact Mass476.36
IUPAC Name4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C25H52N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(28)26-21-19-23-27(2,3)22-17-18-24-32(29,30)31/h4-24H2,1-3H3,(H-,26,28,29,30,31)
InChIKeyKRBGKDXVUFMEOQ-UHFFFAOYSA-N
XLogP5.38
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 55.38
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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Related Compounds

3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
CID 139888846
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate (CID 59639243) is 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate is CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate?
The InChIKey is KRBGKDXVUFMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(28)26-21-19-23-27(2,3)22-17-18-24-32(29,30)31/h4-24H2,1-3H3,(H-,26,28,29,30,31).
What are the key properties of 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate?
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate has a molecular weight of 476.77 g/mol, XLogP of 5.38, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate is sourced from PubChem (CID 59639243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).