1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide

C18H24I3N3O8 — CID 91224923

IUPAC1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide
SMILESCOCC(=O)NCc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C18H24I3N3O8/c1-32-7-11(29)22-4-10-14(19)12(17(30)23-2-8(27)5-25)16(21)13(15(10)20)18(31)24-3-9(28)6-26/h8-9,25-28H,2-7H2,1H3,(H,22,29)(H,23,30)(H,24,31)
InChIKeyXGVWOQIVVYUSFS-UHFFFAOYSA-N
MW791.11 g/mol
LogP-1.07
Rot. Bonds12

About 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide

1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide (PubChem CID 91224923) has the molecular formula C18H24I3N3O8 and a molecular weight of 791.11 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide
PubChem CID91224923
Molecular FormulaC18H24I3N3O8
Molecular Weight791.11 g/mol
Exact Mass790.87
IUPAC Name1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide
SMILESCOCC(=O)NCc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChIInChI=1S/C18H24I3N3O8/c1-32-7-11(29)22-4-10-14(19)12(17(30)23-2-8(27)5-25)16(21)13(15(10)20)18(31)24-3-9(28)6-26/h8-9,25-28H,2-7H2,1H3,(H,22,29)(H,23,30)(H,24,31)
InChIKeyXGVWOQIVVYUSFS-UHFFFAOYSA-N
XLogP-1.07
TPSA177.45 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.11
LogP ≤ 5-1.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3,5-bis(2,3,4-trihydroxybutoxy)benzamide
CID 139614496
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
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)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
CID 18429321
3-(2-hydroxypropylcarbamoyl)-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]benzoic acid
CID 22754099
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
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,5-N-bis[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodo-5-N-methylbenzene-1,3,5-tricarboxamide
CID 76966590

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide (CID 91224923) is 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide is COCC(=O)NCc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I.
What is the InChIKey of 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide?
The InChIKey is XGVWOQIVVYUSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24I3N3O8/c1-32-7-11(29)22-4-10-14(19)12(17(30)23-2-8(27)5-25)16(21)13(15(10)20)18(31)24-3-9(28)6-26/h8-9,25-28H,2-7H2,1H3,(H,22,29)(H,23,30)(H,24,31).
What are the key properties of 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide has a molecular weight of 791.11 g/mol, XLogP of -1.07, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[[(2-methoxyacetyl)amino]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 91224923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).