3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

C12H12I3N3O3 — CID 21433490

IUPAC3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(I)c(/N=C/N(C)C)c(I)c(C(=O)O)c1I
InChIInChI=1S/C12H12I3N3O3/c1-16-11(19)5-7(13)6(12(20)21)9(15)10(8(5)14)17-4-18(2)3/h4H,1-3H3,(H,16,19)(H,20,21)/b17-4+
InChIKeyNSMHKRRXTXEQFM-HAVNEIBRSA-N
MW626.96 g/mol
LogP2.78
Rot. Bonds4

About 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid (PubChem CID 21433490) has the molecular formula C12H12I3N3O3 and a molecular weight of 626.96 g/mol. Its IUPAC name is 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
PubChem CID21433490
Molecular FormulaC12H12I3N3O3
Molecular Weight626.96 g/mol
Exact Mass626.80
IUPAC Name3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1c(I)c(/N=C/N(C)C)c(I)c(C(=O)O)c1I
InChIInChI=1S/C12H12I3N3O3/c1-16-11(19)5-7(13)6(12(20)21)9(15)10(8(5)14)17-4-18(2)3/h4H,1-3H3,(H,16,19)(H,20,21)/b17-4+
InChIKeyNSMHKRRXTXEQFM-HAVNEIBRSA-N
XLogP2.78
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.96
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid?
The IUPAC name of 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid (CID 21433490) is 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(I)c(/N=C/N(C)C)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid?
The InChIKey is NSMHKRRXTXEQFM-HAVNEIBRSA-N. The full InChI is InChI=1S/C12H12I3N3O3/c1-16-11(19)5-7(13)6(12(20)21)9(15)10(8(5)14)17-4-18(2)3/h4H,1-3H3,(H,16,19)(H,20,21)/b17-4+.
What are the key properties of 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid?
3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid has a molecular weight of 626.96 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 21433490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).