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

C20H38NNaO3S — CID 139813915

IUPACsodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-25(23)24;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1/b10-9-;
InChIKeyZDPNHKVGEVQEBI-KVVVOXFISA-M
MW395.59 g/mol
LogP2.02
Rot. Bonds18

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

sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate (PubChem CID 139813915) has the molecular formula C20H38NNaO3S and a molecular weight of 395.59 g/mol. Its IUPAC name is sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate.

Molecular Properties

Compound Namesodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate
PubChem CID139813915
Molecular FormulaC20H38NNaO3S
Molecular Weight395.59 g/mol
Exact Mass395.25
IUPAC Namesodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)[O-].[Na+]
InChIInChI=1S/C20H39NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-25(23)24;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1/b10-9-;
InChIKeyZDPNHKVGEVQEBI-KVVVOXFISA-M
XLogP2.02
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate 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]ethanesulfinate?
The IUPAC name of sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate (CID 139813915) is sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate.
What is the SMILES notation for sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate?
The canonical SMILES for sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate?
The InChIKey is ZDPNHKVGEVQEBI-KVVVOXFISA-M. The full InChI is InChI=1S/C20H39NO3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-25(23)24;/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1/b10-9-;.
What are the key properties of sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate?
sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate has a molecular weight of 395.59 g/mol, XLogP of 2.02, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(Z)-octadec-9-enoyl]amino]ethanesulfinate is sourced from PubChem (CID 139813915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).