3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate

C22H46N2O5S — CID 71587220

IUPAC3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C22H46N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-16-22(26)23-17-15-18-24(2,3)19-21(25)20-30(27,28)29/h21,25H,4-20H2,1-3H3,(H-,23,26,27,28,29)
InChIKeyQDDVYXATFUPZBK-UHFFFAOYSA-N
MW450.69 g/mol
LogP3.18
Rot. Bonds20

About 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate

3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 71587220) has the molecular formula C22H46N2O5S and a molecular weight of 450.69 g/mol. Its IUPAC name is 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID71587220
Molecular FormulaC22H46N2O5S
Molecular Weight450.69 g/mol
Exact Mass450.31
IUPAC Name3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C22H46N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-16-22(26)23-17-15-18-24(2,3)19-21(25)20-30(27,28)29/h21,25H,4-20H2,1-3H3,(H-,23,26,27,28,29)
InChIKeyQDDVYXATFUPZBK-UHFFFAOYSA-N
XLogP3.18
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate (CID 71587220) is 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is QDDVYXATFUPZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-16-22(26)23-17-15-18-24(2,3)19-21(25)20-30(27,28)29/h21,25H,4-20H2,1-3H3,(H-,23,26,27,28,29).
What are the key properties of 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate?
3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 450.69 g/mol, XLogP of 3.18, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 71587220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).