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-carboxyethylselanyl)propanoic acid

C38H54I6N6O16Se — CID 88741950

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-carboxyethylselanyl)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-carboxyethylselanyl)propanoic acid (PubChem CID 88741950) has the molecular formula C38H54I6N6O16Se and a molecular weight of 1691.26 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-carboxyethylselanyl)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-carboxyethylselanyl)propanoic acid
• PubChem CID: 88741950
• Molecular Formula: C38H54I6N6O16Se
• Molecular Weight: 1691.26 g/mol
• Exact Mass: 1691.70
• 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-carboxyethylselanyl)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.O=C(O)CC[Se]CCC(=O)O
• InChI: InChI=1S/2C16H22I3N3O6.C6H10O4Se/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;7-5(8)1-3-11-4-2-6(9)10/h2*7-8,23-26H,3-6,20H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
• InChIKey: QTSPBGFFNLNULT-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 369.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.26
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-carboxyethylselanyl)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-carboxyethylselanyl)propanoic acid (CID 88741950) 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-carboxyethylselanyl)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-carboxyethylselanyl)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-carboxyethylselanyl)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.O=C(O)CC[Se]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-carboxyethylselanyl)propanoic acid?

The InChIKey is QTSPBGFFNLNULT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22I3N3O6.C6H10O4Se/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;7-5(8)1-3-11-4-2-6(9)10/h2*7-8,23-26H,3-6,20H2,1-2H3;1-4H2,(H,7,8)(H,9,10).

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-carboxyethylselanyl)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-carboxyethylselanyl)propanoic acid has a molecular weight of 1691.26 g/mol, XLogP of 0.34, 22 rotatable bonds, 12 hydrogen bond donors, and 16 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-carboxyethylselanyl)propanoic acid is sourced from PubChem (CID 88741950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).