calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)

C44H84CaN2O8S2 — CID 101284638

IUPACcalcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
SMILESCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].CCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H43NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23(2)20-17-18-21-28(25,26)27;/h2*16,19H,3-15,17-18,20-21H2,1-2H3,(H,25,26,27);/q;;+2/p-2/b2*19-16+;
InChIKeyAJNLNTUHHIORCX-FFKMYCPYSA-L
MW873.37 g/mol
LogP10.45
Rot. Bonds38

About calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)

calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate) (PubChem CID 101284638) has the molecular formula C44H84CaN2O8S2 and a molecular weight of 873.37 g/mol. Its IUPAC name is calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
PubChem CID101284638
Molecular FormulaC44H84CaN2O8S2
Molecular Weight873.37 g/mol
Exact Mass872.53
IUPAC Namecalcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
SMILESCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].CCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H43NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23(2)20-17-18-21-28(25,26)27;/h2*16,19H,3-15,17-18,20-21H2,1-2H3,(H,25,26,27);/q;;+2/p-2/b2*19-16+;
InChIKeyAJNLNTUHHIORCX-FFKMYCPYSA-L
XLogP10.45
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.37
LogP ≤ 510.45
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 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
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
potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101283909
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
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(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)?
The IUPAC name of calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate) (CID 101284638) is calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate).
What is the SMILES notation for calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)?
The canonical SMILES for calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate) is CCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].CCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)?
The InChIKey is AJNLNTUHHIORCX-FFKMYCPYSA-L. The full InChI is InChI=1S/2C22H43NO4S.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)23(2)20-17-18-21-28(25,26)27;/h2*16,19H,3-15,17-18,20-21H2,1-2H3,(H,25,26,27);/q;;+2/p-2/b2*19-16+;.
What are the key properties of calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)?
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate) has a molecular weight of 873.37 g/mol, XLogP of 10.45, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate) is sourced from PubChem (CID 101284638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).