[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate

C37H74N2O5S — CID 162912166

IUPAC[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COS(=O)(=O)CCNC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H74N2O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-44-45(42,43)33-32-38-3)39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,35-36,38,40H,4-27,29,31-34H2,1-3H3,(H,39,41)/b30-28+/t35-,36+/m0/s1
InChIKeyXHQJYAUMXQHXKF-PSALXKTOSA-N
MW659.08 g/mol
LogP9.14
Rot. Bonds35

About [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate

[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate (PubChem CID 162912166) has the molecular formula C37H74N2O5S and a molecular weight of 659.08 g/mol. Its IUPAC name is [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate.

Molecular Properties

Compound Name[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate
PubChem CID162912166
Molecular FormulaC37H74N2O5S
Molecular Weight659.08 g/mol
Exact Mass658.53
IUPAC Name[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COS(=O)(=O)CCNC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H74N2O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-44-45(42,43)33-32-38-3)39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,35-36,38,40H,4-27,29,31-34H2,1-3H3,(H,39,41)/b30-28+/t35-,36+/m0/s1
InChIKeyXHQJYAUMXQHXKF-PSALXKTOSA-N
XLogP9.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.08
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate?
The IUPAC name of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate (CID 162912166) is [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate.
What is the SMILES notation for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate?
The canonical SMILES for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COS(=O)(=O)CCNC)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate?
The InChIKey is XHQJYAUMXQHXKF-PSALXKTOSA-N. The full InChI is InChI=1S/C37H74N2O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-44-45(42,43)33-32-38-3)39-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,35-36,38,40H,4-27,29,31-34H2,1-3H3,(H,39,41)/b30-28+/t35-,36+/m0/s1.
What are the key properties of [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate?
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate has a molecular weight of 659.08 g/mol, XLogP of 9.14, 35 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(methylamino)ethanesulfonate is sourced from PubChem (CID 162912166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).