trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride

C39H42I9N6Na3O15 — CID 173348148

IUPACtrisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride
SMILESO=C(NC(CO)CO)c1c(I)c(O)c(I)c(C(=O)N2CCN(C(=O)c3c(I)c(O)c(I)c(C(=O)NC(CO)CO)c3I)CCN(C(=O)c3c(I)c(O)c(I)c(C(=O)NC(CO)CO)c3I)CC2)c1I.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H39I9N6O15.3Na.3H/c40-22-16(34(64)49-13(7-55)8-56)25(43)31(61)28(46)19(22)37(67)52-1-2-53(38(68)20-23(41)17(26(44)32(62)29(20)47)35(65)50-14(9-57)10-58)5-6-54(4-3-52)39(69)21-24(42)18(27(45)33(63)30(21)48)36(66)51-15(11-59)12-60;;;;;;/h13-15,55-63H,1-12H2,(H,49,64)(H,50,65)(H,51,66);;;;;;/q;3*+1;3*-1
InChIKeyKMAXUEDWBWGWTB-UHFFFAOYSA-N
MW2045.90 g/mol
LogP-6.42
Rot. Bonds15

About trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride

trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride (PubChem CID 173348148) has the molecular formula C39H42I9N6Na3O15 and a molecular weight of 2045.90 g/mol. Its IUPAC name is trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride.

Molecular Properties

Compound Nametrisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride
PubChem CID173348148
Molecular FormulaC39H42I9N6Na3O15
Molecular Weight2045.90 g/mol
Exact Mass2045.38
IUPAC Nametrisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride
SMILESO=C(NC(CO)CO)c1c(I)c(O)c(I)c(C(=O)N2CCN(C(=O)c3c(I)c(O)c(I)c(C(=O)NC(CO)CO)c3I)CCN(C(=O)c3c(I)c(O)c(I)c(C(=O)NC(CO)CO)c3I)CC2)c1I.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H39I9N6O15.3Na.3H/c40-22-16(34(64)49-13(7-55)8-56)25(43)31(61)28(46)19(22)37(67)52-1-2-53(38(68)20-23(41)17(26(44)32(62)29(20)47)35(65)50-14(9-57)10-58)5-6-54(4-3-52)39(69)21-24(42)18(27(45)33(63)30(21)48)36(66)51-15(11-59)12-60;;;;;;/h13-15,55-63H,1-12H2,(H,49,64)(H,50,65)(H,51,66);;;;;;/q;3*+1;3*-1
InChIKeyKMAXUEDWBWGWTB-UHFFFAOYSA-N
XLogP-6.42
TPSA330.30 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002045.90
LogP ≤ 5-6.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride?
The IUPAC name of trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride (CID 173348148) is trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride.
What is the SMILES notation for trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride?
The canonical SMILES for trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride is O=C(NC(CO)CO)c1c(I)c(O)c(I)c(C(=O)N2CCN(C(=O)c3c(I)c(O)c(I)c(C(=O)NC(CO)CO)c3I)CCN(C(=O)c3c(I)c(O)c(I)c(C(=O)NC(CO)CO)c3I)CC2)c1I.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride?
The InChIKey is KMAXUEDWBWGWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39I9N6O15.3Na.3H/c40-22-16(34(64)49-13(7-55)8-56)25(43)31(61)28(46)19(22)37(67)52-1-2-53(38(68)20-23(41)17(26(44)32(62)29(20)47)35(65)50-14(9-57)10-58)5-6-54(4-3-52)39(69)21-24(42)18(27(45)33(63)30(21)48)36(66)51-15(11-59)12-60;;;;;;/h13-15,55-63H,1-12H2,(H,49,64)(H,50,65)(H,51,66);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride?
trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride has a molecular weight of 2045.90 g/mol, XLogP of -6.42, 15 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride is sourced from PubChem (CID 173348148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).