calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)

C44H84CaN2O8S2 — CID 101285287

IUPACcalcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)
SMILESCCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].CCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H43NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(26,27)23-20-19-22(24)25;/h2*18,21,23H,2-17,19-20H2,1H3,(H,24,25);/q;;+2/p-2/b2*21-18+;
InChIKeyQEFAOGBACPBEOO-SJZRJVDOSA-L
MW873.37 g/mol
LogP9.26
Rot. Bonds42

About calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)

calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate) (PubChem CID 101285287) has the molecular formula C44H84CaN2O8S2 and a molecular weight of 873.37 g/mol. Its IUPAC name is calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate).

Molecular Properties

Compound Namecalcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)
PubChem CID101285287
Molecular FormulaC44H84CaN2O8S2
Molecular Weight873.37 g/mol
Exact Mass872.53
IUPAC Namecalcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)
SMILESCCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].CCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H43NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(26,27)23-20-19-22(24)25;/h2*18,21,23H,2-17,19-20H2,1H3,(H,24,25);/q;;+2/p-2/b2*21-18+;
InChIKeyQEFAOGBACPBEOO-SJZRJVDOSA-L
XLogP9.26
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.37
LogP ≤ 59.26
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 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-[[(E)-docos-1-enyl]sulfonylamino]acetate)
CID 101284810
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
lithium (Z)-octadec-9-enoate
CID 23673654
sodium 3-(dec-1-enylamino)propanoate
CID 168911697
(E)-tetradec-5-enoate
CID 22378170
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)?
The IUPAC name of calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate) (CID 101285287) is calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate).
What is the SMILES notation for calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)?
The canonical SMILES for calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate) is CCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].CCCCCCCCCCCCCCCCC/C=C/S(=O)(=O)NCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)?
The InChIKey is QEFAOGBACPBEOO-SJZRJVDOSA-L. The full InChI is InChI=1S/2C22H43NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(26,27)23-20-19-22(24)25;/h2*18,21,23H,2-17,19-20H2,1H3,(H,24,25);/q;;+2/p-2/b2*21-18+;.
What are the key properties of calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate)?
calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate) has a molecular weight of 873.37 g/mol, XLogP of 9.26, 42 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[[(E)-nonadec-1-enyl]sulfonylamino]propanoate) is sourced from PubChem (CID 101285287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).