calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate

C10H20CaN2O8S2 — CID 57483952

IUPACcalcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate
SMILESC/C([O-])=N\CCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2
InChIKeyBUVGWDNTAWHSKI-UHFFFAOYSA-L
MW400.49 g/mol
LogP-2.28
Rot. Bonds8

About calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate

calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate (PubChem CID 57483952) has the molecular formula C10H20CaN2O8S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate.

Molecular Properties

Compound Namecalcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate
PubChem CID57483952
Molecular FormulaC10H20CaN2O8S2
Molecular Weight400.49 g/mol
Exact Mass400.03
IUPAC Namecalcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate
SMILESC/C([O-])=N\CCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)O.[Ca+2]
InChIInChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2
InChIKeyBUVGWDNTAWHSKI-UHFFFAOYSA-L
XLogP-2.28
TPSA176.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 5-2.28
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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Frequently Asked Questions

What is the IUPAC name of calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate?
The IUPAC name of calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate (CID 57483952) is calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate.
What is the SMILES notation for calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate?
The canonical SMILES for calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate is C/C([O-])=N\CCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate?
The InChIKey is BUVGWDNTAWHSKI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2.
What are the key properties of calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate?
calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate has a molecular weight of 400.49 g/mol, XLogP of -2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-acetamidopropane-1-sulfonic acid;N-(3-sulfonatopropyl)ethanimidate is sourced from PubChem (CID 57483952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).