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

C20H42N2O4S — CID 3034728

IUPAC3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C20H42N2O4S/c1-4-5-6-7-8-9-10-11-12-15-20(23)21-16-13-17-22(2,3)18-14-19-27(24,25)26/h4-19H2,1-3H3,(H-,21,23,24,25,26)
InChIKeyVQFWSIABHIHJBG-UHFFFAOYSA-N
MW406.63 g/mol
LogP3.43
Rot. Bonds18

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

3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 3034728) has the molecular formula C20H42N2O4S and a molecular weight of 406.63 g/mol. Its IUPAC name is 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID3034728
Molecular FormulaC20H42N2O4S
Molecular Weight406.63 g/mol
Exact Mass406.29
IUPAC Name3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C20H42N2O4S/c1-4-5-6-7-8-9-10-11-12-15-20(23)21-16-13-17-22(2,3)18-14-19-27(24,25)26/h4-19H2,1-3H3,(H-,21,23,24,25,26)
InChIKeyVQFWSIABHIHJBG-UHFFFAOYSA-N
XLogP3.43
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.63
LogP ≤ 53.43
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-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate (CID 3034728) is 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate is CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is VQFWSIABHIHJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2O4S/c1-4-5-6-7-8-9-10-11-12-15-20(23)21-16-13-17-22(2,3)18-14-19-27(24,25)26/h4-19H2,1-3H3,(H-,21,23,24,25,26).
What are the key properties of 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 406.63 g/mol, XLogP of 3.43, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 3034728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).