(2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C58H65N6O22S7+ — CID 71478378

About (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

(2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 71478378) has the molecular formula C58H65N6O22S7+ and a molecular weight of 1422.65 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 71478378
• Molecular Formula: C58H65N6O22S7+
• Molecular Weight: 1422.65 g/mol
• Exact Mass: 1421.22
• IUPAC Name: (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• SMILES: CC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cn2)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C58H64N6O22S7/c1-57(2)51(63(26-8-28-87(67,68)69)47-21-18-42-44(54(47)57)30-40(90(75,76)77)32-49(42)92(81,82)83)23-14-37(46-20-13-38(35-61-46)56(66)60-25-7-5-6-10-53(65)62-34-36-11-16-39(17-12-36)89(59,73)74)15-24-52-58(3,4)55-45-31-41(91(78,79)80)33-50(93(84,85)86)43(45)19-22-48(55)64(52)27-9-29-88(70,71)72/h11-24,30-33,35H,5-10,25-29,34H2,1-4H3,(H9-,59,60,62,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1
• InChIKey: QKTOCJMLRKTGOG-UHFFFAOYSA-O
• XLogP: 5.88
• TPSA: 463.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 71478378) is (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is CC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cn2)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is QKTOCJMLRKTGOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H64N6O22S7/c1-57(2)51(63(26-8-28-87(67,68)69)47-21-18-42-44(54(47)57)30-40(90(75,76)77)32-49(42)92(81,82)83)23-14-37(46-20-13-38(35-61-46)56(66)60-25-7-5-6-10-53(65)62-34-36-11-16-39(17-12-36)89(59,73)74)15-24-52-58(3,4)55-45-31-41(91(78,79)80)33-50(93(84,85)86)43(45)19-22-48(55)64(52)27-9-29-88(70,71)72/h11-24,30-33,35H,5-10,25-29,34H2,1-4H3,(H9-,59,60,62,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1.

What are the key properties of (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

(2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1422.65 g/mol, XLogP of 5.88, 26 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 71478378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).