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

C14H17I3N2O6 — CID 87217286

IUPAC3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESNC(=O)c1c(I)c(CC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C14H17I3N2O6/c15-10-7(1-5(22)3-20)11(16)9(12(17)8(10)13(18)24)14(25)19-2-6(23)4-21/h5-6,20-23H,1-4H2,(H2,18,24)(H,19,25)
InChIKeyXJVCYFYBZQUNJR-UHFFFAOYSA-N
MW690.01 g/mol
LogP-0.42
Rot. Bonds8

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

3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 87217286) has the molecular formula C14H17I3N2O6 and a molecular weight of 690.01 g/mol. Its IUPAC name is 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID87217286
Molecular FormulaC14H17I3N2O6
Molecular Weight690.01 g/mol
Exact Mass689.82
IUPAC Name3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESNC(=O)c1c(I)c(CC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C14H17I3N2O6/c15-10-7(1-5(22)3-20)11(16)9(12(17)8(10)13(18)24)14(25)19-2-6(23)4-21/h5-6,20-23H,1-4H2,(H2,18,24)(H,19,25)
InChIKeyXJVCYFYBZQUNJR-UHFFFAOYSA-N
XLogP-0.42
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.01
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide
CID 76966590
3-N-(2,3-dihydroxypropyl)-5-[(3-hydroxy-2-oxopropyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 90370677
5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-2-hydroxy-3-oxopropanoyl]-methylamino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 22364355
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
3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 21466690
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653
5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 150667538
1-N,3-N-bis(2,3-dihydroxypropyl)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 86649138
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 139607793
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide
CID 91224923
5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-diiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2-ethyl-4,6-diiodobenzene-1,3-dicarboxamide
CID 129126366
5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
CID 138724374

Frequently Asked Questions

What is the IUPAC name of 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The IUPAC name of 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 87217286) is 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is NC(=O)c1c(I)c(CC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.
What is the InChIKey of 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
The InChIKey is XJVCYFYBZQUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17I3N2O6/c15-10-7(1-5(22)3-20)11(16)9(12(17)8(10)13(18)24)14(25)19-2-6(23)4-21/h5-6,20-23H,1-4H2,(H2,18,24)(H,19,25).
What are the key properties of 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?
3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 690.01 g/mol, XLogP of -0.42, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 87217286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).