2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate

C46H56I3N3O16S4 — CID 123155340

About 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate

2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate (PubChem CID 123155340) has the molecular formula C46H56I3N3O16S4 and a molecular weight of 1415.94 g/mol. Its IUPAC name is 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate
• PubChem CID: 123155340
• Molecular Formula: C46H56I3N3O16S4
• Molecular Weight: 1415.94 g/mol
• Exact Mass: 1414.97
• IUPAC Name: 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate
• SMILES: CCCC([N+]1=C(C=CC=CC=CC=C2N(CCCS(=O)(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)C(C)(CCCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21)S(=O)(=O)O
• InChI: InChI=1S/C46H56I3N3O16S4/c1-4-16-40(72(65,66)67)51-34-21-20-31(71(62,63)64)29-32(34)45(2,24-13-14-27-69(56,57)58)37(51)18-10-7-5-6-9-17-36-46(3,25-12-8-11-19-41(55)68-52-38(53)22-23-39(52)54)42-35(30-33(47)43(48)44(42)49)50(36)26-15-28-70(59,60)61/h5-7,9-10,17-18,20-21,29-30,40H,4,8,11-16,19,22-28H2,1-3H3,(H3-,56,57,58,59,60,61,62,63,64,65,66,67)
• InChIKey: QVFYVKWFRZQVPO-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 290.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate?

The IUPAC name of 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate (CID 123155340) is 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate is CCCC([N+]1=C(C=CC=CC=CC=C2N(CCCS(=O)(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)C(C)(CCCCS(=O)(=O)O)c2cc(S(=O)(=O)[O-])ccc21)S(=O)(=O)O.

What is the InChIKey of 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate?

The InChIKey is QVFYVKWFRZQVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56I3N3O16S4/c1-4-16-40(72(65,66)67)51-34-21-20-31(71(62,63)64)29-32(34)45(2,24-13-14-27-69(56,57)58)37(51)18-10-7-5-6-9-17-36-46(3,25-12-8-11-19-41(55)68-52-38(53)22-23-39(52)54)42-35(30-33(47)43(48)44(42)49)50(36)26-15-28-70(59,60)61/h5-7,9-10,17-18,20-21,29-30,40H,4,8,11-16,19,22-28H2,1-3H3,(H3-,56,57,58,59,60,61,62,63,64,65,66,67).

What are the key properties of 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate?

2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate has a molecular weight of 1415.94 g/mol, XLogP of 8.00, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(1-sulfobutyl)-3-(4-sulfobutyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 123155340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).