bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid

C42H66I6N6O17Si2 — CID 88739679

About bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid

bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid (PubChem CID 88739679) has the molecular formula C42H66I6N6O17Si2 and a molecular weight of 1744.61 g/mol. Its IUPAC name is bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid.

Molecular Properties

• Compound Name: bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid
• PubChem CID: 88739679
• Molecular Formula: C42H66I6N6O17Si2
• Molecular Weight: 1744.61 g/mol
• Exact Mass: 1743.83
• IUPAC Name: bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid
• SMILES: CN(CC(O)CO)C(=O)c1c(I)c(N)c(I)c(C(=O)N(C)CC(O)CO)c1I.CN(CC(O)CO)C(=O)c1c(I)c(N)c(I)c(C(=O)N(C)CC(O)CO)c1I.C[Si](C)(CCC(=O)O)O[Si](C)(C)CCC(=O)O
• InChI: InChI=1S/2C16H22I3N3O6.C10H22O5Si2/c2*1-21(3-7(25)5-23)15(27)9-11(17)10(13(19)14(20)12(9)18)16(28)22(2)4-8(26)6-24;1-16(2,7-5-9(11)12)15-17(3,4)8-6-10(13)14/h2*7-8,23-26H,3-6,20H2,1-2H3;5-8H2,1-4H3,(H,11,12)(H,13,14)
• InChIKey: WAONZKYPJZNJSD-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 378.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.61
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid?

The IUPAC name of bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid (CID 88739679) is bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid.

What is the SMILES notation for bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid?

The canonical SMILES for bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid is CN(CC(O)CO)C(=O)c1c(I)c(N)c(I)c(C(=O)N(C)CC(O)CO)c1I.CN(CC(O)CO)C(=O)c1c(I)c(N)c(I)c(C(=O)N(C)CC(O)CO)c1I.C[Si](C)(CCC(=O)O)O[Si](C)(C)CCC(=O)O.

What is the InChIKey of bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid?

The InChIKey is WAONZKYPJZNJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22I3N3O6.C10H22O5Si2/c2*1-21(3-7(25)5-23)15(27)9-11(17)10(13(19)14(20)12(9)18)16(28)22(2)4-8(26)6-24;1-16(2,7-5-9(11)12)15-17(3,4)8-6-10(13)14/h2*7-8,23-26H,3-6,20H2,1-2H3;5-8H2,1-4H3,(H,11,12)(H,13,14).

What are the key properties of bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid?

bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid has a molecular weight of 1744.61 g/mol, XLogP of 2.23, 24 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide);3-[[2-carboxyethyl(dimethyl)silyl]oxy-dimethylsilyl]propanoic acid is sourced from PubChem (CID 88739679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).