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

C48H61N2O19S4+ — CID 89412516

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

6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 89412516) has the molecular formula C48H61N2O19S4+ and a molecular weight of 1098.28 g/mol. Its IUPAC name is 6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 89412516
• Molecular Formula: C48H61N2O19S4+
• Molecular Weight: 1098.28 g/mol
• Exact Mass: 1097.27
• IUPAC Name: 6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: COCCOCCOCCOCCC1(C)/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCOC)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C48H60N2O19S4/c1-47(2)42(49(18-8-6-7-12-44(51)52)38-15-13-34-36(45(38)47)28-32(70(53,54)55)30-40(34)72(59,60)61)10-9-11-43-48(3,17-20-67-24-25-69-27-26-68-23-22-66-5)46-37-29-33(71(56,57)58)31-41(73(62,63)64)35(37)14-16-39(46)50(43)19-21-65-4/h9-11,13-16,28-31H,6-8,12,17-27H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
• InChIKey: WOJXYPYPEQYRKD-UHFFFAOYSA-O
• XLogP: 5.95
• TPSA: 307.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.28
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 89412516) is 6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is COCCOCCOCCOCCC1(C)/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)N(CCOC)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

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

The InChIKey is WOJXYPYPEQYRKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H60N2O19S4/c1-47(2)42(49(18-8-6-7-12-44(51)52)38-15-13-34-36(45(38)47)28-32(70(53,54)55)30-40(34)72(59,60)61)10-9-11-43-48(3,17-20-67-24-25-69-27-26-68-23-22-66-5)46-37-29-33(71(56,57)58)31-41(73(62,63)64)35(37)14-16-39(46)50(43)19-21-65-4/h9-11,13-16,28-31H,6-8,12,17-27H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1.

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

6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 1098.28 g/mol, XLogP of 5.95, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methyl-6,8-disulfobenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 89412516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).