sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate

C20H38NNaO4S — CID 23665636

IUPACsodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;
InChIKeySIFNSAPDAWMCFK-KVVVOXFISA-M
MW411.58 g/mol
LogP1.69
Rot. Bonds18

About sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate

sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate (PubChem CID 23665636) has the molecular formula C20H38NNaO4S and a molecular weight of 411.58 g/mol. Its IUPAC name is sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate
PubChem CID23665636
Molecular FormulaC20H38NNaO4S
Molecular Weight411.58 g/mol
Exact Mass411.24
IUPAC Namesodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;
InChIKeySIFNSAPDAWMCFK-KVVVOXFISA-M
XLogP1.69
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2-[[(Z)-octadec-9-enoyl]amino]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 sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate (CID 23665636) is sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The InChIKey is SIFNSAPDAWMCFK-KVVVOXFISA-M. The full InChI is InChI=1S/C20H39NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25);/q;+1/p-1/b10-9-;.
What are the key properties of sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate has a molecular weight of 411.58 g/mol, XLogP of 1.69, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonate is sourced from PubChem (CID 23665636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).