calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)

C24H24CaI6N4O4 — CID 23617397

IUPACcalcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)
SMILESCN(C)/C=N/C(CC(=O)[O-])c1c(I)cc(I)cc1I.CN(C)/C=N/C(CC(=O)[O-])c1c(I)cc(I)cc1I.[Ca+2]
InChIInChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-10(5-11(18)19)12-8(14)3-7(13)4-9(12)15;/h2*3-4,6,10H,5H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;
InChIKeyOLHVTBGHRZPCAW-HZIJXFFPSA-L
MW1233.98 g/mol
LogP4.16
Rot. Bonds10

About calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)

calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate) (PubChem CID 23617397) has the molecular formula C24H24CaI6N4O4 and a molecular weight of 1233.98 g/mol. Its IUPAC name is calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate).

Molecular Properties

Compound Namecalcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)
PubChem CID23617397
Molecular FormulaC24H24CaI6N4O4
Molecular Weight1233.98 g/mol
Exact Mass1233.57
IUPAC Namecalcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)
SMILESCN(C)/C=N/C(CC(=O)[O-])c1c(I)cc(I)cc1I.CN(C)/C=N/C(CC(=O)[O-])c1c(I)cc(I)cc1I.[Ca+2]
InChIInChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-10(5-11(18)19)12-8(14)3-7(13)4-9(12)15;/h2*3-4,6,10H,5H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;
InChIKeyOLHVTBGHRZPCAW-HZIJXFFPSA-L
XLogP4.16
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001233.98
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)?
The IUPAC name of calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate) (CID 23617397) is calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate).
What is the SMILES notation for calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)?
The canonical SMILES for calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate) is CN(C)/C=N/C(CC(=O)[O-])c1c(I)cc(I)cc1I.CN(C)/C=N/C(CC(=O)[O-])c1c(I)cc(I)cc1I.[Ca+2].
What is the InChIKey of calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)?
The InChIKey is OLHVTBGHRZPCAW-HZIJXFFPSA-L. The full InChI is InChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-10(5-11(18)19)12-8(14)3-7(13)4-9(12)15;/h2*3-4,6,10H,5H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;.
What are the key properties of calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)?
calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate) has a molecular weight of 1233.98 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate) is sourced from PubChem (CID 23617397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).