sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate

C20H36NNaO3S — CID 139813911

IUPACsodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCS(=O)[O-].[Na+]
InChIInChI=1S/C20H37NO3S.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;/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1/b7-6-,10-9-;
InChIKeyUIIRQSWJQMEEIC-NBTZWHCOSA-M
MW393.57 g/mol
LogP1.80
Rot. Bonds17

About sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate

sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate (PubChem CID 139813911) has the molecular formula C20H36NNaO3S and a molecular weight of 393.57 g/mol. Its IUPAC name is sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate.

Molecular Properties

Compound Namesodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate
PubChem CID139813911
Molecular FormulaC20H36NNaO3S
Molecular Weight393.57 g/mol
Exact Mass393.23
IUPAC Namesodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCS(=O)[O-].[Na+]
InChIInChI=1S/C20H37NO3S.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;/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1/b7-6-,10-9-;
InChIKeyUIIRQSWJQMEEIC-NBTZWHCOSA-M
XLogP1.80
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 51.80
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate?
The IUPAC name of sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate (CID 139813911) is sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate.
What is the SMILES notation for sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate?
The canonical SMILES for sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCS(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate?
The InChIKey is UIIRQSWJQMEEIC-NBTZWHCOSA-M. The full InChI is InChI=1S/C20H37NO3S.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;/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1/b7-6-,10-9-;.
What are the key properties of sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate?
sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate has a molecular weight of 393.57 g/mol, XLogP of 1.80, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfinate is sourced from PubChem (CID 139813911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).