1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide

C15H18I3N3O7 — CID 86649138

IUPAC1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESO=CNc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C15H18I3N3O7/c16-10-8(14(27)19-1-6(25)3-22)11(17)13(21-5-24)12(18)9(10)15(28)20-2-7(26)4-23/h5-7,22-23,25-26H,1-4H2,(H,19,27)(H,20,28)(H,21,24)
InChIKeyTVCINXHQUODERO-UHFFFAOYSA-N
MW733.03 g/mol
LogP-0.77
Rot. Bonds10

About 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide

1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 86649138) has the molecular formula C15H18I3N3O7 and a molecular weight of 733.03 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID86649138
Molecular FormulaC15H18I3N3O7
Molecular Weight733.03 g/mol
Exact Mass732.83
IUPAC Name1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESO=CNc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C15H18I3N3O7/c16-10-8(14(27)19-1-6(25)3-22)11(17)13(21-5-24)12(18)9(10)15(28)20-2-7(26)4-23/h5-7,22-23,25-26H,1-4H2,(H,19,27)(H,20,28)(H,21,24)
InChIKeyTVCINXHQUODERO-UHFFFAOYSA-N
XLogP-0.77
TPSA168.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.03
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 139607793
3-N-(2,3-dihydroxypropyl)-5-[[4-[3-(2,3-dihydroxypropylcarbamoyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-2,3-dihydroxy-4-oxobutanoyl]amino]-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 151857821
3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 90370677
3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59413918
3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 87217286
5-[[3-[3-carbamoyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]amino]-3-N-(2-hydroxybutyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59566291
5-(2,3-dihydroxypropanoylamino)-3-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 25261829
N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
CID 18429321
1-N,3-N-bis[(2R)-2,3-dihydroxypropyl]-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 76961041
5-acetamido-1-N-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 90134251
1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 42611024

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 86649138) is 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide is O=CNc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.
What is the InChIKey of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide?
The InChIKey is TVCINXHQUODERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3N3O7/c16-10-8(14(27)19-1-6(25)3-22)11(17)13(21-5-24)12(18)9(10)15(28)20-2-7(26)4-23/h5-7,22-23,25-26H,1-4H2,(H,19,27)(H,20,28)(H,21,24).
What are the key properties of 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide?
1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 733.03 g/mol, XLogP of -0.77, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 86649138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).