calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate

C28H56CaN2O8S2 — CID 101283114

IUPACcalcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C14H29NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2*2-13H2,1H3,(H,15,16)(H,17,18,19);/q;;+2/p-2
InChIKeyJDKXPADLPGSXSV-UHFFFAOYSA-L
MW652.97 g/mol
LogP4.74
Rot. Bonds26

About calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate

calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate (PubChem CID 101283114) has the molecular formula C28H56CaN2O8S2 and a molecular weight of 652.97 g/mol. Its IUPAC name is calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate.

Molecular Properties

Compound Namecalcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate
PubChem CID101283114
Molecular FormulaC28H56CaN2O8S2
Molecular Weight652.97 g/mol
Exact Mass652.31
IUPAC Namecalcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C14H29NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2*2-13H2,1H3,(H,15,16)(H,17,18,19);/q;;+2/p-2
InChIKeyJDKXPADLPGSXSV-UHFFFAOYSA-L
XLogP4.74
TPSA176.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.97
LogP ≤ 54.74
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'}

Analyze calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;2-(docosanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)docosanimidate
CID 101283145
calcium;2-(pentadecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)pentadecanimidate
CID 101283124
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)nonadecanimidate
CID 101283135
potassium N-(2-sulfoethyl)tetracosanimidate
CID 101283150
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-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate?
The IUPAC name of calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate (CID 101283114) is calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate.
What is the SMILES notation for calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate?
The canonical SMILES for calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate is CCCCCCCCCCC/C([O-])=N/CCS(=O)(=O)[O-].CCCCCCCCCCCC(=O)NCCS(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate?
The InChIKey is JDKXPADLPGSXSV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H29NO4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2*2-13H2,1H3,(H,15,16)(H,17,18,19);/q;;+2/p-2.
What are the key properties of calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate?
calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate has a molecular weight of 652.97 g/mol, XLogP of 4.74, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(dodecanoylamino)ethanesulfonic acid;N-(2-sulfonatoethyl)dodecanimidate is sourced from PubChem (CID 101283114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).