calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)

C34H64CaN2O8S2 — CID 101283914

IUPACcalcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
SMILESCCCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].CCCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C17H33NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-14-17(19)18(2)15-13-16-23(20,21)22;/h2*12,14H,3-11,13,15-16H2,1-2H3,(H,20,21,22);/q;;+2/p-2/b2*14-12+;
InChIKeyXNSPVCZCNCDAMY-MRFGFUSTSA-L
MW733.10 g/mol
LogP6.55
Rot. Bonds28

About calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)

calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate) (PubChem CID 101283914) has the molecular formula C34H64CaN2O8S2 and a molecular weight of 733.10 g/mol. Its IUPAC name is calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
PubChem CID101283914
Molecular FormulaC34H64CaN2O8S2
Molecular Weight733.10 g/mol
Exact Mass732.37
IUPAC Namecalcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
SMILESCCCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].CCCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C17H33NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-14-17(19)18(2)15-13-16-23(20,21)22;/h2*12,14H,3-11,13,15-16H2,1-2H3,(H,20,21,22);/q;;+2/p-2/b2*14-12+;
InChIKeyXNSPVCZCNCDAMY-MRFGFUSTSA-L
XLogP6.55
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.10
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101283909
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
CID 101284638
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
potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
CID 101284661
potassium 2-[[(E)-dodec-2-enoyl]-methylamino]ethanesulfonate
CID 101283598
sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283620
potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
CID 101283610
sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
CID 101283600
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 calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)?
The IUPAC name of calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate) (CID 101283914) is calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate).
What is the SMILES notation for calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)?
The canonical SMILES for calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate) is CCCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].CCCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)?
The InChIKey is XNSPVCZCNCDAMY-MRFGFUSTSA-L. The full InChI is InChI=1S/2C17H33NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-14-17(19)18(2)15-13-16-23(20,21)22;/h2*12,14H,3-11,13,15-16H2,1-2H3,(H,20,21,22);/q;;+2/p-2/b2*14-12+;.
What are the key properties of calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)?
calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate) has a molecular weight of 733.10 g/mol, XLogP of 6.55, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate) is sourced from PubChem (CID 101283914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).