6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid

C42H49N2O16S4+ — CID 123920163

About 6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid

6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid (PubChem CID 123920163) has the molecular formula C42H49N2O16S4+ and a molecular weight of 966.12 g/mol. Its IUPAC name is 6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
• PubChem CID: 123920163
• Molecular Formula: C42H49N2O16S4+
• Molecular Weight: 966.12 g/mol
• Exact Mass: 965.20
• IUPAC Name: 6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
• SMILES: COCC[N+]1=C(C=CC=C2N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C42H48N2O16S4/c1-41(2)36(44(19-21-60-5)32-15-13-28-30(39(32)41)22-26(61(47,48)49)24-34(28)63(53,54)55)10-9-11-37-42(3,17-20-59-4)40-31-23-27(62(50,51)52)25-35(64(56,57)58)29(31)14-16-33(40)43(37)18-8-6-7-12-38(45)46/h9-11,13-16,22-25H,6-8,12,17-21H2,1-5H3,(H4-,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1
• InChIKey: JFDYNAULXRPLHN-UHFFFAOYSA-O
• XLogP: 5.90
• TPSA: 279.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.12
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

The IUPAC name of 6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid (CID 123920163) is 6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid is COCC[N+]1=C(C=CC=C2N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

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

The InChIKey is JFDYNAULXRPLHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H48N2O16S4/c1-41(2)36(44(19-21-60-5)32-15-13-28-30(39(32)41)22-26(61(47,48)49)24-34(28)63(53,54)55)10-9-11-37-42(3,17-20-59-4)40-31-23-27(62(50,51)52)25-35(64(56,57)58)29(31)14-16-33(40)43(37)18-8-6-7-12-38(45)46/h9-11,13-16,22-25H,6-8,12,17-21H2,1-5H3,(H4-,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1.

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

6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 966.12 g/mol, XLogP of 5.90, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(2-methoxyethyl)-2-[3-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 123920163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).