N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide

C16H21I3N2O7 — CID 18429367

IUPACN-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide
SMILESCC(O)C(=O)N(CCO)c1c(I)c(CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C16H21I3N2O7/c1-7(25)16(28)21(2-3-22)14-12(18)9(6-24)11(17)10(13(14)19)15(27)20-4-8(26)5-23/h7-8,22-26H,2-6H2,1H3,(H,20,27)
InChIKeyZGMRWDGPRIONDJ-UHFFFAOYSA-N
MW734.06 g/mol
LogP-0.22
Rot. Bonds9

About N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide

N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide (PubChem CID 18429367) has the molecular formula C16H21I3N2O7 and a molecular weight of 734.06 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide
PubChem CID18429367
Molecular FormulaC16H21I3N2O7
Molecular Weight734.06 g/mol
Exact Mass733.85
IUPAC NameN-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide
SMILESCC(O)C(=O)N(CCO)c1c(I)c(CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C16H21I3N2O7/c1-7(25)16(28)21(2-3-22)14-12(18)9(6-24)11(17)10(13(14)19)15(27)20-4-8(26)5-23/h7-8,22-26H,2-6H2,1H3,(H,20,27)
InChIKeyZGMRWDGPRIONDJ-UHFFFAOYSA-N
XLogP-0.22
TPSA150.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.06
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429229
acetic acid;1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 23224314
N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
CID 18429321
[1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate
CID 22364359
3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 21466690
5-[acetyl-[(2R)-2,3-dihydroxypropyl]amino]-1-N,3-N-bis[(2S)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 73416157
3-acetyl-5-[acetyl-[3-[N,3-diacetyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
CID 20829123
1-N,3-N-bis[(2R)-2,3-dihydroxypropyl]-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 76961041
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-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
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
5-[acetyl-[3-[N-acetyl-3-[[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl]carbamoyl]-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 58121363

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide (CID 18429367) is N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide is CC(O)C(=O)N(CCO)c1c(I)c(CO)c(I)c(C(=O)NCC(O)CO)c1I.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide?
The InChIKey is ZGMRWDGPRIONDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21I3N2O7/c1-7(25)16(28)21(2-3-22)14-12(18)9(6-24)11(17)10(13(14)19)15(27)20-4-8(26)5-23/h7-8,22-26H,2-6H2,1H3,(H,20,27).
What are the key properties of N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide?
N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide has a molecular weight of 734.06 g/mol, XLogP of -0.22, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 18429367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).