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

C24H24CaI6N4O4 — CID 14381

IUPACcalcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Ca+2]
InChIInChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h2*5-6H,3-4H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;
InChIKeyHVZGHKKROPCBDE-HZIJXFFPSA-L
MW1233.98 g/mol
LogP4.43
Rot. Bonds10

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

calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate) (PubChem CID 14381) has the molecular formula C24H24CaI6N4O4 and a molecular weight of 1233.98 g/mol. Its IUPAC name is calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate).

Molecular Properties

Compound Namecalcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)
PubChem CID14381
Molecular FormulaC24H24CaI6N4O4
Molecular Weight1233.98 g/mol
Exact Mass1233.57
IUPAC Namecalcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Ca+2]
InChIInChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h2*5-6H,3-4H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;
InChIKeyHVZGHKKROPCBDE-HZIJXFFPSA-L
XLogP4.43
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 ≤ 54.43
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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Related Compounds

Oragrafin
CID 5241
Sodium Ipodate
CID 23671932
Biloptin
CID 16051997
Calcium bis[3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionate]
CID 118856278
Calcium bis(3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoate)
CID 23617397
CID 87067176
CID 87067176
Trimethylsilyl 3-(3-{[(1E)-(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoate
CID 91696293
Calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride
CID 172997704
Sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride
CID 173001077
3-(3-{[(E)-(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoate
CID 4479095
Ethyl 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
CID 10258414
Calcium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid
CID 16051998

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)?
The IUPAC name of calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate) (CID 14381) is calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate).
What is the SMILES notation for calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)?
The canonical SMILES for calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate) is CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Ca+2].
What is the InChIKey of calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)?
The InChIKey is HVZGHKKROPCBDE-HZIJXFFPSA-L. The full InChI is InChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h2*5-6H,3-4H2,1-2H3,(H,18,19);/q;;+2/p-2/b2*16-6+;.
What are the key properties of calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)?
calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate) has a molecular weight of 1233.98 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate) is sourced from PubChem (CID 14381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).