calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)

C14H24CaN2O8S2 — CID 72941626

IUPACcalcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C7H13NO4S.Ca/c2*1-4-6(9)8-7(2,3)5-13(10,11)12;/h2*4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;;+2/p-2
InChIKeyBEBLEPZOMMWNIF-UHFFFAOYSA-L
MW452.56 g/mol
LogP-1.16
Rot. Bonds8

About calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)

calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate) (PubChem CID 72941626) has the molecular formula C14H24CaN2O8S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)
PubChem CID72941626
Molecular FormulaC14H24CaN2O8S2
Molecular Weight452.56 g/mol
Exact Mass452.06
IUPAC Namecalcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C7H13NO4S.Ca/c2*1-4-6(9)8-7(2,3)5-13(10,11)12;/h2*4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;;+2/p-2
InChIKeyBEBLEPZOMMWNIF-UHFFFAOYSA-L
XLogP-1.16
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)?
The IUPAC name of calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate) (CID 72941626) is calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate).
What is the SMILES notation for calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)?
The canonical SMILES for calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate) is C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)?
The InChIKey is BEBLEPZOMMWNIF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H13NO4S.Ca/c2*1-4-6(9)8-7(2,3)5-13(10,11)12;/h2*4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate)?
calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate) has a molecular weight of 452.56 g/mol, XLogP of -1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate) is sourced from PubChem (CID 72941626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).