calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)

C48H92CaN2O8S2 — CID 101284810

IUPACcalcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H47NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(28,29)25-23-24(26)27;/h2*21-22,25H,2-20,23H2,1H3,(H,26,27);/q;;+2/p-2/b2*22-21+;
InChIKeyYRVCNIBHFOLRHF-JTVZJQPRSA-L
MW929.48 g/mol
LogP10.82
Rot. Bonds46

About calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)

calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate) (PubChem CID 101284810) has the molecular formula C48H92CaN2O8S2 and a molecular weight of 929.48 g/mol. Its IUPAC name is calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate).

Molecular Properties

Compound Namecalcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)
PubChem CID101284810
Molecular FormulaC48H92CaN2O8S2
Molecular Weight929.48 g/mol
Exact Mass928.59
IUPAC Namecalcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H47NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(28,29)25-23-24(26)27;/h2*21-22,25H,2-20,23H2,1H3,(H,26,27);/q;;+2/p-2/b2*22-21+;
InChIKeyYRVCNIBHFOLRHF-JTVZJQPRSA-L
XLogP10.82
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.48
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[[(E)-icos-1-enyl]sulfonylamino]acetate
CID 101284736
potassium 2-[[(E)-dec-1-enyl]sulfonylamino]acetate
CID 101284764
sodium 2-[[(E)-octadec-1-enyl]sulfonylamino]acetate
CID 101284732
calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)
CID 101285287
sodium 3-[[(E)-pentadec-1-enyl]sulfonylamino]propanoate
CID 101284854
potassium 3-[[(E)-hexadec-1-enyl]sulfonylamino]propanoate
CID 101285250
sodium 3-[[(E)-heptadec-1-enyl]sulfonylamino]propanoate
CID 101284858
calcium bis(2-(dodecylsulfonylamino)acetate)
CID 101284783
calcium bis(2-(nonylsulfonylamino)acetate)
CID 101284777
calcium bis(2-(heptadecylsulfonylamino)acetate)
CID 101284788
2-(2-hexadec-1-enylsulfonylhydrazinyl)acetic acid
CID 57249983
lithium (Z)-octadec-9-enoate
CID 23673654

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)?
The IUPAC name of calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate) (CID 101284810) is calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate).
What is the SMILES notation for calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)?
The canonical SMILES for calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate) is CCCCCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)?
The InChIKey is YRVCNIBHFOLRHF-JTVZJQPRSA-L. The full InChI is InChI=1S/2C24H47NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(28,29)25-23-24(26)27;/h2*21-22,25H,2-20,23H2,1H3,(H,26,27);/q;;+2/p-2/b2*22-21+;.
What are the key properties of calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate)?
calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate) has a molecular weight of 929.48 g/mol, XLogP of 10.82, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[[(E)-docos-1-enyl]sulfonylamino]acetate) is sourced from PubChem (CID 101284810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).