[1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate

C35H42I6N6O16 — CID 22364359

About [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate

[1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate (PubChem CID 22364359) has the molecular formula C35H42I6N6O16 and a molecular weight of 1564.17 g/mol. Its IUPAC name is [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate
• PubChem CID: 22364359
• Molecular Formula: C35H42I6N6O16
• Molecular Weight: 1564.17 g/mol
• Exact Mass: 1563.69
• IUPAC Name: [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C(=O)N(CCO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)N(CCO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C35H42I6N6O16/c1-14(54)63-29(34(61)46(4-8-50)27-23(38)17(30(57)42-2-6-48)21(36)19(25(27)40)32(59)44-10-15(55)12-52)35(62)47(5-9-51)28-24(39)18(31(58)43-3-7-49)22(37)20(26(28)41)33(60)45-11-16(56)13-53/h15-16,29,48-53,55-56H,2-13H2,1H3,(H,42,57)(H,43,58)(H,44,59)(H,45,60)
• InChIKey: CIIDOONYAZAHEE-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 345.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.17
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate?

The IUPAC name of [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) is [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate.

What is the SMILES notation for [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate?

The canonical SMILES for [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate is CC(=O)OC(C(=O)N(CCO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I)C(=O)N(CCO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate?

The InChIKey is CIIDOONYAZAHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42I6N6O16/c1-14(54)63-29(34(61)46(4-8-50)27-23(38)17(30(57)42-2-6-48)21(36)19(25(27)40)32(59)44-10-15(55)12-52)35(62)47(5-9-51)28-24(39)18(31(58)43-3-7-49)22(37)20(26(28)41)33(60)45-11-16(56)13-53/h15-16,29,48-53,55-56H,2-13H2,1H3,(H,42,57)(H,43,58)(H,44,59)(H,45,60).

What are the key properties of [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate?

[1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate has a molecular weight of 1564.17 g/mol, XLogP of -1.79, 23 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis[3-(2,3-dihydroxypropylcarbamoyl)-N-(2-hydroxyethyl)-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodoanilino]-1,3-dioxopropan-2-yl] acetate is sourced from PubChem (CID 22364359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).