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

C21H38NNaO4S — CID 23712984

IUPACsodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H39NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h7-8,10-11H,3-6,9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b8-7-,11-10-;
InChIKeyUPNGLMNZODHVJH-VRQRTIRHSA-M
MW423.60 g/mol
LogP1.81
Rot. Bonds17

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

sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate (PubChem CID 23712984) has the molecular formula C21H38NNaO4S and a molecular weight of 423.60 g/mol. Its IUPAC name is sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate
PubChem CID23712984
Molecular FormulaC21H38NNaO4S
Molecular Weight423.60 g/mol
Exact Mass423.24
IUPAC Namesodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H39NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h7-8,10-11H,3-6,9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b8-7-,11-10-;
InChIKeyUPNGLMNZODHVJH-VRQRTIRHSA-M
XLogP1.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 51.81
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-Methyl-N-oleoyltaurine
CID 6857837
Sodium N-methyl-N-oleoyltaurate
CID 23664721
N-Oleoyl taurine
CID 6437033
N-Nervonoyl Taurine
CID 71684549
Sodium 2-oleamido-1-ethanesulfonate
CID 23665636
N-Linoleoyl taurine
CID 52922081
Potassium oleylmethyltauride
CID 87445014
N-oleoyltaurine(1-)
CID 145944429
N-nervonoyltaurine(1-)
CID 145944466
(Z)-2-(methyloleylamino)ethansulfonsyre
CID 7349
N-(9Z-nonadecenoyl) taurine
CID 132006094
Sodium 2-[methyl(1-oxo-9-octadecenyl)amino]ethanesulphonate
CID 23664720

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate (CID 23712984) is sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate?
The InChIKey is UPNGLMNZODHVJH-VRQRTIRHSA-M. The full InChI is InChI=1S/C21H39NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26;/h7-8,10-11H,3-6,9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b8-7-,11-10-;.
What are the key properties of sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate?
sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate has a molecular weight of 423.60 g/mol, XLogP of 1.81, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl-[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonate is sourced from PubChem (CID 23712984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).