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

C21H40NNaO4S — CID 101283620

IUPACsodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCC/C=C/C(=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;/h17-18H,3-16,19-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b18-17+;
InChIKeyLXRGZLNEDZWYBX-ZAGWXBKKSA-M
MW425.61 g/mol
LogP2.03
Rot. Bonds18

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

sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate (PubChem CID 101283620) has the molecular formula C21H40NNaO4S and a molecular weight of 425.61 g/mol. Its IUPAC name is sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
PubChem CID101283620
Molecular FormulaC21H40NNaO4S
Molecular Weight425.61 g/mol
Exact Mass425.26
IUPAC Namesodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCC/C=C/C(=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;/h17-18H,3-16,19-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b18-17+;
InChIKeyLXRGZLNEDZWYBX-ZAGWXBKKSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
CID 101283600
potassium 2-[[(E)-dodec-2-enoyl]-methylamino]ethanesulfonate
CID 101283598
potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
CID 101283610
potassium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283622
sodium 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
CID 101284623
sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
CID 101284684
calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
CID 101283914
potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101283909
potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
CID 101284661
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
CID 101284638
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate (CID 101283620) is sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate is CCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate?
The InChIKey is LXRGZLNEDZWYBX-ZAGWXBKKSA-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;/h17-18H,3-16,19-20H2,1-2H3,(H,24,25,26);/q;+1/p-1/b18-17+;.
What are the key properties of sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate?
sodium 2-[methyl-[(E)-octadec-2-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-[(E)-octadec-2-enoyl]amino]ethanesulfonate is sourced from PubChem (CID 101283620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).