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

C12H14I3N2NaO2 — CID 173001077

IUPACsodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[H-].[Na+]
InChIInChI=1S/C12H13I3N2O2.Na.H/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;+1;-1/b16-6+;;
InChIKeyUSULRPQTRCZIGP-HEFZRFOPSA-N
MW621.96 g/mol
LogP0.86
Rot. Bonds5

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

sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride (PubChem CID 173001077) has the molecular formula C12H14I3N2NaO2 and a molecular weight of 621.96 g/mol. Its IUPAC name is sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride.

Molecular Properties

Compound Namesodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride
PubChem CID173001077
Molecular FormulaC12H14I3N2NaO2
Molecular Weight621.96 g/mol
Exact Mass621.81
IUPAC Namesodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[H-].[Na+]
InChIInChI=1S/C12H13I3N2O2.Na.H/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;+1;-1/b16-6+;;
InChIKeyUSULRPQTRCZIGP-HEFZRFOPSA-N
XLogP0.86
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.96
LogP ≤ 50.86
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 sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride?
The IUPAC name of sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride (CID 173001077) is sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride.
What is the SMILES notation for sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride?
The canonical SMILES for sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride is CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.[H-].[Na+].
What is the InChIKey of sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride?
The InChIKey is USULRPQTRCZIGP-HEFZRFOPSA-N. The full InChI is InChI=1S/C12H13I3N2O2.Na.H/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;+1;-1/b16-6+;;.
What are the key properties of sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride?
sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride has a molecular weight of 621.96 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid;hydride is sourced from PubChem (CID 173001077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).