calcium bis(1-acetamidopropane-1-sulfonate)

C10H20CaN2O8S2 — CID 87094704

IUPACcalcium bis(1-acetamidopropane-1-sulfonate)
SMILESCCC(NC(C)=O)S(=O)(=O)[O-].CCC(NC(C)=O)S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H11NO4S.Ca/c2*1-3-5(6-4(2)7)11(8,9)10;/h2*5H,3H2,1-2H3,(H,6,7)(H,8,9,10);/q;;+2/p-2
InChIKeyQZTUMZPRMBJWCG-UHFFFAOYSA-L
MW400.49 g/mol
LogP-1.57
Rot. Bonds6

About calcium bis(1-acetamidopropane-1-sulfonate)

calcium bis(1-acetamidopropane-1-sulfonate) (PubChem CID 87094704) has the molecular formula C10H20CaN2O8S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is calcium bis(1-acetamidopropane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(1-acetamidopropane-1-sulfonate)
PubChem CID87094704
Molecular FormulaC10H20CaN2O8S2
Molecular Weight400.49 g/mol
Exact Mass400.03
IUPAC Namecalcium bis(1-acetamidopropane-1-sulfonate)
SMILESCCC(NC(C)=O)S(=O)(=O)[O-].CCC(NC(C)=O)S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H11NO4S.Ca/c2*1-3-5(6-4(2)7)11(8,9)10;/h2*5H,3H2,1-2H3,(H,6,7)(H,8,9,10);/q;;+2/p-2
InChIKeyQZTUMZPRMBJWCG-UHFFFAOYSA-L
XLogP-1.57
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Acamprosate Calcium
CID 155434
N-(2-((4-((2-(Acetylamino)ethylthio)sulfonyl)butyl)sulfonylthio)ethyl)acetamide
CID 253388
Magnesium, bis(2-(acetylamino)ethanesulfonato-O1,O2)-, (T-4)-
CID 11703161
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 142555267
3-Acetamidopropane-1-sulfonate
CID 3636249
2-Acetamidoethane-1-sulfonic acid--magnesium (2/1)
CID 165362673
Pentanedithiosulfonic acid bis-S-(2-acetylamino-ethyl) ester
CID 44383995
Magnesium;bis(2-acetamidoethanesulfonate);dihydrate
CID 101042984
Sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate
CID 134896553
Magnesium(2+) 3-(acetylamino)propanesulphonate
CID 9886392
Calcium bis(2-(acetylamino)ethanesulphonate)
CID 20521520
Calcium;3-acetamidopropane-1-sulfonate
CID 57483952

Frequently Asked Questions

What is the IUPAC name of calcium bis(1-acetamidopropane-1-sulfonate)?
The IUPAC name of calcium bis(1-acetamidopropane-1-sulfonate) (CID 87094704) is calcium bis(1-acetamidopropane-1-sulfonate).
What is the SMILES notation for calcium bis(1-acetamidopropane-1-sulfonate)?
The canonical SMILES for calcium bis(1-acetamidopropane-1-sulfonate) is CCC(NC(C)=O)S(=O)(=O)[O-].CCC(NC(C)=O)S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(1-acetamidopropane-1-sulfonate)?
The InChIKey is QZTUMZPRMBJWCG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H11NO4S.Ca/c2*1-3-5(6-4(2)7)11(8,9)10;/h2*5H,3H2,1-2H3,(H,6,7)(H,8,9,10);/q;;+2/p-2.
What are the key properties of calcium bis(1-acetamidopropane-1-sulfonate)?
calcium bis(1-acetamidopropane-1-sulfonate) has a molecular weight of 400.49 g/mol, XLogP of -1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(1-acetamidopropane-1-sulfonate) is sourced from PubChem (CID 87094704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).