3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid

C28H30I6N2O10 — CID 151553836

About 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid

3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid (PubChem CID 151553836) has the molecular formula C28H30I6N2O10 and a molecular weight of 1315.98 g/mol. Its IUPAC name is 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid
• PubChem CID: 151553836
• Molecular Formula: C28H30I6N2O10
• Molecular Weight: 1315.98 g/mol
• Exact Mass: 1315.62
• IUPAC Name: 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid
• SMILES: CN(C(=O)CCOCCOCCOCCOCCC(=O)N(C)c1c(I)cc(I)c(C(=O)O)c1I)c1c(I)cc(I)c(C(=O)O)c1I
• InChI: InChI=1S/C28H30I6N2O10/c1-35(25-17(31)13-15(29)21(23(25)33)27(39)40)19(37)3-5-43-7-9-45-11-12-46-10-8-44-6-4-20(38)36(2)26-18(32)14-16(30)22(24(26)34)28(41)42/h13-14H,3-12H2,1-2H3,(H,39,40)(H,41,42)
• InChIKey: QBAZTYJRVAVSHK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.98
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid?

The IUPAC name of 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid (CID 151553836) is 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid.

What is the SMILES notation for 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid?

The canonical SMILES for 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid is CN(C(=O)CCOCCOCCOCCOCCC(=O)N(C)c1c(I)cc(I)c(C(=O)O)c1I)c1c(I)cc(I)c(C(=O)O)c1I.

What is the InChIKey of 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid?

The InChIKey is QBAZTYJRVAVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30I6N2O10/c1-35(25-17(31)13-15(29)21(23(25)33)27(39)40)19(37)3-5-43-7-9-45-11-12-46-10-8-44-6-4-20(38)36(2)26-18(32)14-16(30)22(24(26)34)28(41)42/h13-14H,3-12H2,1-2H3,(H,39,40)(H,41,42).

What are the key properties of 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid?

3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid has a molecular weight of 1315.98 g/mol, XLogP of 6.18, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 151553836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).