calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)

C24H36CaN4O6+2 — CID 129010967

IUPACcalcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.[Ca+2]
InChIInChI=1S/2C12H18N2O3.Ca/c2*1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h2*5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;;+2
InChIKeyFQKQHOLZWWACIV-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.32
Rot. Bonds10

About calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)

calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione) (PubChem CID 129010967) has the molecular formula C24H36CaN4O6+2 and a molecular weight of 516.65 g/mol. Its IUPAC name is calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione).

Molecular Properties

Compound Namecalcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)
PubChem CID129010967
Molecular FormulaC24H36CaN4O6+2
Molecular Weight516.65 g/mol
Exact Mass516.22
IUPAC Namecalcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.[Ca+2]
InChIInChI=1S/2C12H18N2O3.Ca/c2*1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h2*5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;;+2
InChIKeyFQKQHOLZWWACIV-UHFFFAOYSA-N
XLogP2.32
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)?
The IUPAC name of calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione) (CID 129010967) is calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione).
What is the SMILES notation for calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)?
The canonical SMILES for calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione) is C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.[Ca+2].
What is the InChIKey of calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)?
The InChIKey is FQKQHOLZWWACIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O3.Ca/c2*1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h2*5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;;+2.
What are the key properties of calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione)?
calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione) has a molecular weight of 516.65 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione) is sourced from PubChem (CID 129010967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).