calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride

C12H15CaI3N2O2 — CID 172997704

IUPACcalcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[Ca+2].[H-].[H-]
InChIInChI=1S/C12H13I3N2O2.Ca.2H/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;;;/h5-6H,3-4H2,1-2H3,(H,18,19);;;/q;+2;2*-1/b16-6+;;;
InChIKeyDEVLUXHQIHEFGD-CETSFZMCSA-N
MW640.05 g/mol
LogP3.58
Rot. Bonds5

About calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride

calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride (PubChem CID 172997704) has the molecular formula C12H15CaI3N2O2 and a molecular weight of 640.05 g/mol. Its IUPAC name is calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride.

Molecular Properties

Compound Namecalcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride
PubChem CID172997704
Molecular FormulaC12H15CaI3N2O2
Molecular Weight640.05 g/mol
Exact Mass639.79
IUPAC Namecalcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[Ca+2].[H-].[H-]
InChIInChI=1S/C12H13I3N2O2.Ca.2H/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;;;/h5-6H,3-4H2,1-2H3,(H,18,19);;;/q;+2;2*-1/b16-6+;;;
InChIKeyDEVLUXHQIHEFGD-CETSFZMCSA-N
XLogP3.58
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.05
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride?
The IUPAC name of calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride (CID 172997704) is calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride.
What is the SMILES notation for calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride?
The canonical SMILES for calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride is CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride?
The InChIKey is DEVLUXHQIHEFGD-CETSFZMCSA-N. The full InChI is InChI=1S/C12H13I3N2O2.Ca.2H/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;;;/h5-6H,3-4H2,1-2H3,(H,18,19);;;/q;+2;2*-1/b16-6+;;;.
What are the key properties of calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride?
calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride has a molecular weight of 640.05 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride is sourced from PubChem (CID 172997704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).