Ipodate Calcium

C24H24CaI6N4O4 — CID 14381

IUPACcalcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)
SMILESCN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[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
InChIKeyHVZGHKKROPCBDE-UHFFFAOYSA-L
MW1234.00 g/mol
LogP—
Rot. Bonds8

About Ipodate Calcium

Ipodate Calcium (PubChem CID 14381) has the molecular formula C24H24CaI6N4O4 and a molecular weight of 1234.00 g/mol. Its IUPAC name is calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate).

Molecular Properties

Compound NameIpodate Calcium
PubChem CID14381
Molecular FormulaC24H24CaI6N4O4
Molecular Weight1234.00 g/mol
Exact Mass1233.57
IUPAC Namecalcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate)
SMILESCN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[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
InChIKeyHVZGHKKROPCBDE-UHFFFAOYSA-L
XLogP—
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity333

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001234.00
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 Ipodate Calcium?
The IUPAC name of Ipodate Calcium (CID 14381) is calcium bis(3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate).
What is the SMILES notation for Ipodate Calcium?
The canonical SMILES for Ipodate Calcium is CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[Ca+2].
What is the InChIKey of Ipodate Calcium?
The InChIKey is HVZGHKKROPCBDE-UHFFFAOYSA-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.
What are the key properties of Ipodate Calcium?
Ipodate Calcium has a molecular weight of 1234.00 g/mol, XLogP of not available, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ipodate Calcium is sourced from PubChem (CID 14381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).