potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate

C18H34KNO4S — CID 101283610

IUPACpotassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
SMILESCCCCCCCCCCCC/C=C/C(=O)N(C)CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C18H35NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19(2)16-17-24(21,22)23;/h14-15H,3-13,16-17H2,1-2H3,(H,21,22,23);/q;+1/p-1/b15-14+;
InChIKeyKPKZHINEBKFGPD-WPDLWGESSA-M
MW399.64 g/mol
LogP0.86
Rot. Bonds15

About potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate

potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate (PubChem CID 101283610) has the molecular formula C18H34KNO4S and a molecular weight of 399.64 g/mol. Its IUPAC name is potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
PubChem CID101283610
Molecular FormulaC18H34KNO4S
Molecular Weight399.64 g/mol
Exact Mass399.18
IUPAC Namepotassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
SMILESCCCCCCCCCCCC/C=C/C(=O)N(C)CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C18H35NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19(2)16-17-24(21,22)23;/h14-15H,3-13,16-17H2,1-2H3,(H,21,22,23);/q;+1/p-1/b15-14+;
InChIKeyKPKZHINEBKFGPD-WPDLWGESSA-M
XLogP0.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.64
LogP ≤ 50.86
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

potassium 2-[[(E)-dodec-2-enoyl]-methylamino]ethanesulfonate
CID 101283598
potassium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283622
sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283620
sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
CID 101283600
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(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
CID 101283914
sodium 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
CID 101284684
sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
CID 101284623
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 potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate?
The IUPAC name of potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate (CID 101283610) is potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate.
What is the SMILES notation for potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate?
The canonical SMILES for potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate is CCCCCCCCCCCC/C=C/C(=O)N(C)CCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate?
The InChIKey is KPKZHINEBKFGPD-WPDLWGESSA-M. The full InChI is InChI=1S/C18H35NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19(2)16-17-24(21,22)23;/h14-15H,3-13,16-17H2,1-2H3,(H,21,22,23);/q;+1/p-1/b15-14+;.
What are the key properties of potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate?
potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate has a molecular weight of 399.64 g/mol, XLogP of 0.86, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate is sourced from PubChem (CID 101283610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).