6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C72H85N5O21S6+2 — CID 147810124

About 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 147810124) has the molecular formula C72H85N5O21S6+2 and a molecular weight of 1548.89 g/mol. Its IUPAC name is 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 147810124
• Molecular Formula: C72H85N5O21S6+2
• Molecular Weight: 1548.89 g/mol
• Exact Mass: 1547.41
• IUPAC Name: 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCc3ccc4c(c3)C(C)(C)C(=CC=CC3=[N+](CCCCCC(=O)O)c5ccc(S(=O)(=O)O)cc5C3(C)C)N4CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C72H83N5O21S6/c1-10-74-57-32-28-49-51(39-47(101(87,88)89)42-59(49)103(93,94)95)67(57)71(6,7)63(74)22-18-23-64-72(8,9)68-52-40-48(102(90,91)92)43-60(104(96,97)98)50(52)29-33-58(68)77(64)35-15-11-13-24-65(78)73-44-45-26-30-55-53(38-45)69(2,3)61(76(55)36-19-37-99(81,82)83)20-17-21-62-70(4,5)54-41-46(100(84,85)86)27-31-56(54)75(62)34-16-12-14-25-66(79)80/h17-18,20-23,26-33,38-43H,10-16,19,24-25,34-37,44H2,1-9H3,(H6-2,73,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98)/p+2
• InChIKey: NXALVWLAFIMMBL-UHFFFAOYSA-P
• XLogP: 11.27
• TPSA: 405.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1548.89
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 147810124) is 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCc3ccc4c(c3)C(C)(C)C(=CC=CC3=[N+](CCCCCC(=O)O)c5ccc(S(=O)(=O)O)cc5C3(C)C)N4CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is NXALVWLAFIMMBL-UHFFFAOYSA-P. The full InChI is InChI=1S/C72H83N5O21S6/c1-10-74-57-32-28-49-51(39-47(101(87,88)89)42-59(49)103(93,94)95)67(57)71(6,7)63(74)22-18-23-64-72(8,9)68-52-40-48(102(90,91)92)43-60(104(96,97)98)50(52)29-33-58(68)77(64)35-15-11-13-24-65(78)73-44-45-26-30-55-53(38-45)69(2,3)61(76(55)36-19-37-99(81,82)83)20-17-21-62-70(4,5)54-41-46(100(84,85)86)27-31-56(54)75(62)34-16-12-14-25-66(79)80/h17-18,20-23,26-33,38-43H,10-16,19,24-25,34-37,44H2,1-9H3,(H6-2,73,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98)/p+2.

What are the key properties of 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 1548.89 g/mol, XLogP of 11.27, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[5-[[6-[2-[3-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoylamino]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 147810124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).