N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide

C18H26I3NO11 — CID 139614496

IUPACN-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide
SMILESO=C(NCC(O)CO)c1c(I)c(OCC(O)C(O)CO)c(I)c(OCC(O)C(O)CO)c1I
InChIInChI=1S/C18H26I3NO11/c19-13-12(18(31)22-1-7(26)2-23)14(20)17(33-6-11(30)9(28)4-25)15(21)16(13)32-5-10(29)8(27)3-24/h7-11,23-30H,1-6H2,(H,22,31)
InChIKeyGIPAZYRWLDAJKL-UHFFFAOYSA-N
MW813.11 g/mol
LogP-2.23
Rot. Bonds14

About N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide

N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide (PubChem CID 139614496) has the molecular formula C18H26I3NO11 and a molecular weight of 813.11 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide
PubChem CID139614496
Molecular FormulaC18H26I3NO11
Molecular Weight813.11 g/mol
Exact Mass812.86
IUPAC NameN-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide
SMILESO=C(NCC(O)CO)c1c(I)c(OCC(O)C(O)CO)c(I)c(OCC(O)C(O)CO)c1I
InChIInChI=1S/C18H26I3NO11/c19-13-12(18(31)22-1-7(26)2-23)14(20)17(33-6-11(30)9(28)4-25)15(21)16(13)32-5-10(29)8(27)3-24/h7-11,23-30H,1-6H2,(H,22,31)
InChIKeyGIPAZYRWLDAJKL-UHFFFAOYSA-N
XLogP-2.23
TPSA209.40 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.11
LogP ≤ 5-2.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide
CID 91224923
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653
3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 87217286
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)-5-formamido-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 86649138
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
bis(5-amino-1-N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N-methyl-3-N-(1,2,3-trihydroxypropyl)benzene-1,3-dicarboxamide);propanedioic acid
CID 88511721
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
1-N,3-N-bis[(2R)-2,3-dihydroxypropyl]-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 76961041
N-(2,3-dihydroxypropyl)-2,3,4,5,6-pentamethylbenzamide
CID 66176629
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
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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide (CID 139614496) is N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide is O=C(NCC(O)CO)c1c(I)c(OCC(O)C(O)CO)c(I)c(OCC(O)C(O)CO)c1I.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide?
The InChIKey is GIPAZYRWLDAJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26I3NO11/c19-13-12(18(31)22-1-7(26)2-23)14(20)17(33-6-11(30)9(28)4-25)15(21)16(13)32-5-10(29)8(27)3-24/h7-11,23-30H,1-6H2,(H,22,31).
What are the key properties of N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide?
N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide has a molecular weight of 813.11 g/mol, XLogP of -2.23, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide is sourced from PubChem (CID 139614496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).