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

C21H42NNaO3S — CID 23665640

IUPACsodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H43NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);/q;+1/p-1/b11-10-;
InChIKeyAUPJTDWZPFFCCP-GMFCBQQYSA-M
MW411.63 g/mol
LogP2.50
Rot. Bonds19

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

sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate (PubChem CID 23665640) has the molecular formula C21H42NNaO3S and a molecular weight of 411.63 g/mol. Its IUPAC name is sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate
PubChem CID23665640
Molecular FormulaC21H42NNaO3S
Molecular Weight411.63 g/mol
Exact Mass411.28
IUPAC Namesodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H43NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);/q;+1/p-1/b11-10-;
InChIKeyAUPJTDWZPFFCCP-GMFCBQQYSA-M
XLogP2.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate (CID 23665640) is sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate is CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate?
The InChIKey is AUPJTDWZPFFCCP-GMFCBQQYSA-M. The full InChI is InChI=1S/C21H43NO3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25;/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25);/q;+1/p-1/b11-10-;.
What are the key properties of sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate?
sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate has a molecular weight of 411.63 g/mol, XLogP of 2.50, 19 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-enyl]amino]ethanesulfonate is sourced from PubChem (CID 23665640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).