5-[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]pentanoic acid

C36H43I2N2O8S2+ — CID 123391789

About 5-[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]pentanoic acid

5-[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]pentanoic acid (PubChem CID 123391789) has the molecular formula C36H43I2N2O8S2+ and a molecular weight of 949.69 g/mol. Its IUPAC name is 5-[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]pentanoic acid.

Molecular Properties

• Compound Name: 5-[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]pentanoic acid
• PubChem CID: 123391789
• Molecular Formula: C36H43I2N2O8S2+
• Molecular Weight: 949.69 g/mol
• Exact Mass: 949.05
• IUPAC Name: 5-[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]pentanoic acid
• SMILES: CCCC([N+]1=C(C=CC=CC=CC=C2N(C)c3cc(I)cc(I)c3C2(C)CCCCC(=O)O)C(C)(C)c2cc(S(=O)(=O)O)ccc21)S(=O)(=O)O
• InChI: InChI=1S/C36H42I2N2O8S2/c1-6-14-32(50(46,47)48)40-28-19-18-25(49(43,44)45)23-26(28)35(2,3)30(40)15-10-8-7-9-11-16-31-36(4,20-13-12-17-33(41)42)34-27(38)21-24(37)22-29(34)39(31)5/h7-11,15-16,18-19,21-23,32H,6,12-14,17,20H2,1-5H3,(H2-,41,42,43,44,45,46,47,48)/p+1
• InChIKey: JMRRYQGZNUQSOK-UHFFFAOYSA-O
• XLogP: 8.14
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.69
LogP ≤ 5	8.14
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 5-[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]pentanoic acid?

The IUPAC name of 5-[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]pentanoic acid (CID 123391789) is 5-[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]pentanoic acid.

What is the SMILES notation for 5-[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]pentanoic acid?

The canonical SMILES for 5-[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]pentanoic acid is CCCC([N+]1=C(C=CC=CC=CC=C2N(C)c3cc(I)cc(I)c3C2(C)CCCCC(=O)O)C(C)(C)c2cc(S(=O)(=O)O)ccc21)S(=O)(=O)O.

What is the InChIKey of 5-[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]pentanoic acid?

The InChIKey is JMRRYQGZNUQSOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H42I2N2O8S2/c1-6-14-32(50(46,47)48)40-28-19-18-25(49(43,44)45)23-26(28)35(2,3)30(40)15-10-8-7-9-11-16-31-36(4,20-13-12-17-33(41)42)34-27(38)21-24(37)22-29(34)39(31)5/h7-11,15-16,18-19,21-23,32H,6,12-14,17,20H2,1-5H3,(H2-,41,42,43,44,45,46,47,48)/p+1.

What are the key properties of 5-[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]pentanoic acid?

5-[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]pentanoic acid has a molecular weight of 949.69 g/mol, XLogP of 8.14, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]pentanoic acid is sourced from PubChem (CID 123391789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).