6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C51H67N2O22S5+ — CID 123302338

About 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 123302338) has the molecular formula C51H67N2O22S5+ and a molecular weight of 1220.42 g/mol. Its IUPAC name is 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 123302338
• Molecular Formula: C51H67N2O22S5+
• Molecular Weight: 1220.42 g/mol
• Exact Mass: 1219.28
• IUPAC Name: 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOCCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C51H66N2O22S5/c1-5-52-41-16-14-37-39(31-35(77(59,60)61)33-43(37)79(65,66)67)48(41)50(2,18-10-30-76(56,57)58)45(52)11-9-12-46-51(3,19-21-72-24-25-74-28-29-75-27-26-73-23-22-71-4)49-40-32-36(78(62,63)64)34-44(80(68,69)70)38(40)15-17-42(49)53(46)20-8-6-7-13-47(54)55/h9,11-12,14-17,31-34H,5-8,10,13,18-30H2,1-4H3,(H5-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
• InChIKey: BRRIYXLKDFCWGI-UHFFFAOYSA-O
• XLogP: 5.99
• TPSA: 361.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1220.42
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 123302338) is 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is CCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOCCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is BRRIYXLKDFCWGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H66N2O22S5/c1-5-52-41-16-14-37-39(31-35(77(59,60)61)33-43(37)79(65,66)67)48(41)50(2,18-10-30-76(56,57)58)45(52)11-9-12-46-51(3,19-21-72-24-25-74-28-29-75-27-26-73-23-22-71-4)49-40-32-36(78(62,63)64)34-44(80(68,69)70)38(40)15-17-42(49)53(46)20-8-6-7-13-47(54)55/h9,11-12,14-17,31-34H,5-8,10,13,18-30H2,1-4H3,(H5-,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1.

What are the key properties of 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 1220.42 g/mol, XLogP of 5.99, 32 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 123302338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).