3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate

C22H46N2O4S — CID 4046965

IUPAC3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)
InChIKeyUTSXERRKRAEDOV-UHFFFAOYSA-N
MW434.69 g/mol
LogP4.21
Rot. Bonds20

About 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 4046965) has the molecular formula C22H46N2O4S and a molecular weight of 434.69 g/mol. Its IUPAC name is 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate
PubChem CID4046965
Molecular FormulaC22H46N2O4S
Molecular Weight434.69 g/mol
Exact Mass434.32
IUPAC Name3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)
InChIKeyUTSXERRKRAEDOV-UHFFFAOYSA-N
XLogP4.21
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.69
LogP ≤ 54.21
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

Sodium Methyl Stearoyl Taurate
CID 23667652
1-propanaminium, 2-hydroxy-n,n-dimethyl-n-(3-((1-oxododecyl)amino)propyl)-3-sulfo-, inner salt
CID 83841
Sodium Methyl Palmitoyl Taurate
CID 517052
Sodium 2-[(1-oxododecyl)amino]ethanesulphonate
CID 23663552
ethanesulfonic acid, 2-(methyl(1-oxotetradecyl)amino)-, sodium salt
CID 23664339
N-Stearoyl Taurine
CID 168274
N-Palmitoyl Taurine
CID 14504290
Calcium Lauroyl Taurate
CID 15973837
Myristamidopropyl Hydroxysultaine
CID 71587220
Stearamidopropyl trimonium methosulfate
CID 87995
Stearamidopropyl ethyldimonium ethosulfate
CID 105793
Behenamidopropyl ethyldimonium ethosulfate
CID 111606

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate (CID 4046965) is 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate is CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate?
The InChIKey is UTSXERRKRAEDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28).
What are the key properties of 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 434.69 g/mol, XLogP of 4.21, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 4046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).