6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid

C37H45I2N2O8S2+ — CID 123578653

About 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid

6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid (PubChem CID 123578653) has the molecular formula C37H45I2N2O8S2+ and a molecular weight of 963.71 g/mol. Its IUPAC name is 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid
• PubChem CID: 123578653
• Molecular Formula: C37H45I2N2O8S2+
• Molecular Weight: 963.71 g/mol
• Exact Mass: 963.07
• IUPAC Name: 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid
• SMILES: CCCC([N+]1=C(C=CC=CC=CC=C2N(C)c3cc(I)cc(I)c3C2(C)CCCCCC(=O)O)C(C)(C)c2cc(S(=O)(=O)O)ccc21)S(=O)(=O)O
• InChI: InChI=1S/C37H44I2N2O8S2/c1-6-15-33(51(47,48)49)41-29-20-19-26(50(44,45)46)24-27(29)36(2,3)31(41)16-11-8-7-9-12-17-32-37(4,21-14-10-13-18-34(42)43)35-28(39)22-25(38)23-30(35)40(32)5/h7-9,11-12,16-17,19-20,22-24,33H,6,10,13-15,18,21H2,1-5H3,(H2-,42,43,44,45,46,47,48,49)/p+1
• InChIKey: RTHRRBGETBFQOZ-UHFFFAOYSA-O
• XLogP: 8.53
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.71
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid (CID 123578653) is 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid is CCCC([N+]1=C(C=CC=CC=CC=C2N(C)c3cc(I)cc(I)c3C2(C)CCCCCC(=O)O)C(C)(C)c2cc(S(=O)(=O)O)ccc21)S(=O)(=O)O.

What is the InChIKey of 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid?

The InChIKey is RTHRRBGETBFQOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H44I2N2O8S2/c1-6-15-33(51(47,48)49)41-29-20-19-26(50(44,45)46)24-27(29)36(2,3)31(41)16-11-8-7-9-12-17-32-37(4,21-14-10-13-18-34(42)43)35-28(39)22-25(38)23-30(35)40(32)5/h7-9,11-12,16-17,19-20,22-24,33H,6,10,13-15,18,21H2,1-5H3,(H2-,42,43,44,45,46,47,48,49)/p+1.

What are the key properties of 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid?

6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid has a molecular weight of 963.71 g/mol, XLogP of 8.53, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[3,3-dimethyl-5-sulfo-1-(1-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,6-diiodo-1,3-dimethylindol-3-yl]hexanoic acid is sourced from PubChem (CID 123578653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).