sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate

C19H36NNaO4S — CID 101284623

IUPACsodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
SMILESCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H37NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16-19(21)20(2)17-14-15-18-25(22,23)24;/h13,16H,3-12,14-15,17-18H2,1-2H3,(H,22,23,24);/q;+1/p-1/b16-13+;
InChIKeyMYRCNXNBCAWVCV-ZUQRMPMESA-M
MW397.56 g/mol
LogP1.25
Rot. Bonds16

About sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate

sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate (PubChem CID 101284623) has the molecular formula C19H36NNaO4S and a molecular weight of 397.56 g/mol. Its IUPAC name is sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
PubChem CID101284623
Molecular FormulaC19H36NNaO4S
Molecular Weight397.56 g/mol
Exact Mass397.23
IUPAC Namesodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
SMILESCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H37NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16-19(21)20(2)17-14-15-18-25(22,23)24;/h13,16H,3-12,14-15,17-18H2,1-2H3,(H,22,23,24);/q;+1/p-1/b16-13+;
InChIKeyMYRCNXNBCAWVCV-ZUQRMPMESA-M
XLogP1.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 51.25
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 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
CID 101284684
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
sodium 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
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
sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
CID 101283600
sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283620
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
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664

Frequently Asked Questions

What is the IUPAC name of sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate?
The IUPAC name of sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate (CID 101284623) is sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate?
The canonical SMILES for sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate is CCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate?
The InChIKey is MYRCNXNBCAWVCV-ZUQRMPMESA-M. The full InChI is InChI=1S/C19H37NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16-19(21)20(2)17-14-15-18-25(22,23)24;/h13,16H,3-12,14-15,17-18H2,1-2H3,(H,22,23,24);/q;+1/p-1/b16-13+;.
What are the key properties of sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate?
sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate has a molecular weight of 397.56 g/mol, XLogP of 1.25, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate is sourced from PubChem (CID 101284623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).