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

C21H40NNaO4S — CID 23664721

IUPACsodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO4S.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;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b11-10-;
InChIKeyIZWPGJFSBABFGL-GMFCBQQYSA-M
MW425.61 g/mol
LogP2.03
Rot. Bonds18

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

sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate (PubChem CID 23664721) has the molecular formula C21H40NNaO4S and a molecular weight of 425.61 g/mol. Its IUPAC name is sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate
PubChem CID23664721
Molecular FormulaC21H40NNaO4S
Molecular Weight425.61 g/mol
Exact Mass425.26
IUPAC Namesodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO4S.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;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b11-10-;
InChIKeyIZWPGJFSBABFGL-GMFCBQQYSA-M
XLogP2.03
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 52.03
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
N-Oleoyl taurine
CID 6437033
N-Nervonoyl Taurine
CID 71684549
Sodium 2-oleamido-1-ethanesulfonate
CID 23665636
Sodium linoleoyl methyl taurate
CID 23712984
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-[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate (CID 23664721) is sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
The InChIKey is IZWPGJFSBABFGL-GMFCBQQYSA-M. The full InChI is InChI=1S/C21H41NO4S.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;/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b11-10-;.
What are the key properties of sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate?
sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate has a molecular weight of 425.61 g/mol, XLogP of 2.03, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]ethanesulfonate is sourced from PubChem (CID 23664721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).