6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid

C44H51N2O18S5+ — CID 123277068

About 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid

6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid (PubChem CID 123277068) has the molecular formula C44H51N2O18S5+ and a molecular weight of 1056.22 g/mol. Its IUPAC name is 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid
• PubChem CID: 123277068
• Molecular Formula: C44H51N2O18S5+
• Molecular Weight: 1056.22 g/mol
• Exact Mass: 1055.17
• IUPAC Name: 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid
• SMILES: COCC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C44H50N2O18S5/c1-43(2)38(46(21-22-64-4)34-17-15-30-32(41(34)43)24-28(66(52,53)54)26-36(30)68(58,59)60)12-7-5-8-13-39-44(3,19-11-23-65(49,50)51)42-33-25-29(67(55,56)57)27-37(69(61,62)63)31(33)16-18-35(42)45(39)20-10-6-9-14-40(47)48/h5,7-8,12-13,15-18,24-27H,6,9-11,14,19-23H2,1-4H3,(H5-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
• InChIKey: PFEBUIVQJRGTQO-UHFFFAOYSA-O
• XLogP: 6.09
• TPSA: 324.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1056.22
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid (CID 123277068) is 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid is COCC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid?

The InChIKey is PFEBUIVQJRGTQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H50N2O18S5/c1-43(2)38(46(21-22-64-4)34-17-15-30-32(41(34)43)24-28(66(52,53)54)26-36(30)68(58,59)60)12-7-5-8-13-39-44(3,19-11-23-65(49,50)51)42-33-25-29(67(55,56)57)27-37(69(61,62)63)31(33)16-18-35(42)45(39)20-10-6-9-14-40(47)48/h5,7-8,12-13,15-18,24-27H,6,9-11,14,19-23H2,1-4H3,(H5-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1.

What are the key properties of 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid?

6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid has a molecular weight of 1056.22 g/mol, XLogP of 6.09, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 123277068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).