2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate

C18H23I3N2O10 — CID 19987836

IUPAC2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate
SMILESO=C(OCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(N(CCO)C(=O)CO)c1I
InChIInChI=1S/C18H23I3N2O10/c19-13-12(18(32)33-8-9(29)5-26)14(20)17(23(2-4-25)11(31)7-28)15(21)16(13)22(1-3-24)10(30)6-27/h9,24-29H,1-8H2
InChIKeyFWZHWOJHDRZLNM-UHFFFAOYSA-N
MW808.10 g/mol
LogP-1.35
Rot. Bonds12

About 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate

2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate (PubChem CID 19987836) has the molecular formula C18H23I3N2O10 and a molecular weight of 808.10 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate
PubChem CID19987836
Molecular FormulaC18H23I3N2O10
Molecular Weight808.10 g/mol
Exact Mass807.85
IUPAC Name2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate
SMILESO=C(OCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(N(CCO)C(=O)CO)c1I
InChIInChI=1S/C18H23I3N2O10/c19-13-12(18(32)33-8-9(29)5-26)14(20)17(23(2-4-25)11(31)7-28)15(21)16(13)22(1-3-24)10(30)6-27/h9,24-29H,1-8H2
InChIKeyFWZHWOJHDRZLNM-UHFFFAOYSA-N
XLogP-1.35
TPSA188.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.10
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 21466690
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
5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-1-N,3-N-bis(1,4,5-trihydroxypentan-2-yl)benzene-1,3-dicarboxamide
CID 19777545
[2-[3,5-dicarbonochloridoyl-N-(2-hydroxyethyl)-2,4,6-triiodoanilino]-2-oxoethyl] acetate
CID 142745415
1-N,3-N-bis[(2R)-2,3-dihydroxypropyl]-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 76961041
5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 56980198
[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
1-(2,3-dihydroxypropoxy)-1-(2-hydroxyethyl)urea
CID 88538082
3,5-bis[acetyl(3,4-dihydroxybutyl)amino]-N-ethyl-2,4,6-triiodobenzamide
CID 54420398
N-(2,3-dihydroxypropyl)-3-[2-hydroxyethyl(2-hydroxypropanoyl)amino]-5-(hydroxymethyl)-2,4,6-triiodobenzamide
CID 18429367
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
CID 5134016
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 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate?
The IUPAC name of 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate (CID 19987836) is 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate is O=C(OCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(N(CCO)C(=O)CO)c1I.
What is the InChIKey of 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate?
The InChIKey is FWZHWOJHDRZLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23I3N2O10/c19-13-12(18(32)33-8-9(29)5-26)14(20)17(23(2-4-25)11(31)7-28)15(21)16(13)22(1-3-24)10(30)6-27/h9,24-29H,1-8H2.
What are the key properties of 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate?
2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate has a molecular weight of 808.10 g/mol, XLogP of -1.35, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3,5-bis[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzoate is sourced from PubChem (CID 19987836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).