3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide

C17H22I3N3O7 — CID 12940863

IUPAC3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
SMILESCN(CC(O)CO)C(=O)c1c(I)c(C(N)=O)c(I)c(C(=O)N(C)CC(O)CO)c1I
InChIInChI=1S/C17H22I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)9(15(21)28)13(19)11(14(10)20)17(30)23(2)4-8(27)6-25/h7-8,24-27H,3-6H2,1-2H3,(H2,21,28)
InChIKeyLMFURNFTZPNWJT-UHFFFAOYSA-N
MW761.09 g/mol
LogP-0.55
Rot. Bonds9

About 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide

3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide (PubChem CID 12940863) has the molecular formula C17H22I3N3O7 and a molecular weight of 761.09 g/mol. Its IUPAC name is 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
PubChem CID12940863
Molecular FormulaC17H22I3N3O7
Molecular Weight761.09 g/mol
Exact Mass760.86
IUPAC Name3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
SMILESCN(CC(O)CO)C(=O)c1c(I)c(C(N)=O)c(I)c(C(=O)N(C)CC(O)CO)c1I
InChIInChI=1S/C17H22I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)9(15(21)28)13(19)11(14(10)20)17(30)23(2)4-8(27)6-25/h7-8,24-27H,3-6H2,1-2H3,(H2,21,28)
InChIKeyLMFURNFTZPNWJT-UHFFFAOYSA-N
XLogP-0.55
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.09
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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
bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-(2-carboxyethylselanyl)propanoic acid
CID 88741950
3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-methylamino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 59413937
bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid
CID 88739679
N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide
CID 141409901
N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide
CID 18429299
1-N-[(2R)-2,3-dihydroxypropyl]-3-N-[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-3-N-methylbenzene-1,3-dicarboxamide
CID 73416620
3-[3-(2,3-dihydroxypropylcarbamoyl)-N,5-bis[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino]-3-oxopropanoic acid
CID 151425564
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide;1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 134585009
N-(2,3-dihydroxypropyl)-N-methylcarbamoyl iodide
CID 154525602
3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]ethyl]amino]ethyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide;3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]ethyl]amino]ethyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
CID 161237278
5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 21466702

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide (CID 12940863) is 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide is CN(CC(O)CO)C(=O)c1c(I)c(C(N)=O)c(I)c(C(=O)N(C)CC(O)CO)c1I.
What is the InChIKey of 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide?
The InChIKey is LMFURNFTZPNWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)9(15(21)28)13(19)11(14(10)20)17(30)23(2)4-8(27)6-25/h7-8,24-27H,3-6H2,1-2H3,(H2,21,28).
What are the key properties of 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide?
3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide has a molecular weight of 761.09 g/mol, XLogP of -0.55, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 12940863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).