calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate

C48H96CaN2O8S2 — CID 101283145

IUPACcalcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate
SMILESCCCCCCCCCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C24H49NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29;/h2*2-23H2,1H3,(H,25,26)(H,27,28,29);/q;;+2/p-2
InChIKeyJMOXDRDPXKLBNG-UHFFFAOYSA-L
MW933.51 g/mol
LogP12.54
Rot. Bonds46

About calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate

calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate (PubChem CID 101283145) has the molecular formula C48H96CaN2O8S2 and a molecular weight of 933.51 g/mol. Its IUPAC name is calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate.

Molecular Properties

Compound Namecalcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate
PubChem CID101283145
Molecular FormulaC48H96CaN2O8S2
Molecular Weight933.51 g/mol
Exact Mass932.62
IUPAC Namecalcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate
SMILESCCCCCCCCCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C24H49NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29;/h2*2-23H2,1H3,(H,25,26)(H,27,28,29);/q;;+2/p-2
InChIKeyJMOXDRDPXKLBNG-UHFFFAOYSA-L
XLogP12.54
TPSA176.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.51
LogP ≤ 512.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate
CID 101283124
calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate
CID 101283114
calcium;N-(3-sulfonatopropyl)tridecanimidate;3-(tridecanoylamino)propane-1-sulfonic acid
CID 101283688
calcium;3-(octanoylamino)propane-1-sulfonic acid;N-(3-sulfonatopropyl)octanimidate
CID 101283669
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
sodium N-(2-sulfoethyl)hexadecanimidate
CID 101283125
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
potassium N-(2-sulfoethyl)nonadecanimidate
CID 101283135
sodium N-(2-sulfoethyl)pentadecanimidate
CID 101283121
sodium N-(2-sulfoethyl)heptadecanimidate
CID 101283128
potassium N-(3-sulfopropyl)hexadecanimidate
CID 101283698

Frequently Asked Questions

What is the IUPAC name of calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate?
The IUPAC name of calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate (CID 101283145) is calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate.
What is the SMILES notation for calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate?
The canonical SMILES for calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate is CCCCCCCCCCCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate?
The InChIKey is JMOXDRDPXKLBNG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H49NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29;/h2*2-23H2,1H3,(H,25,26)(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate?
calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate has a molecular weight of 933.51 g/mol, XLogP of 12.54, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate is sourced from PubChem (CID 101283145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).