(2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid

C54H60N9O23S8+ — CID 89286776

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

(2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 89286776) has the molecular formula C54H60N9O23S8+ and a molecular weight of 1459.65 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 89286776
• Molecular Formula: C54H60N9O23S8+
• Molecular Weight: 1459.65 g/mol
• Exact Mass: 1458.16
• IUPAC Name: (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid
• SMILES: CC1(C)C(/C=C/C(=C/C=C2/N(CCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCCC(=O)Nc3nnc(S(N)(=O)=O)s3)cn2)=[N+](CCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C54H59N9O23S8/c1-53(2)44(62(22-24-88(67,68)69)40-15-12-35-37(48(40)53)26-33(91(75,76)77)28-42(35)93(81,82)83)17-10-31(39-14-9-32(30-58-39)50(66)57-20-7-5-6-8-46(64)56-21-19-47(65)59-51-60-61-52(87-51)90(55,73)74)11-18-45-54(3,4)49-38-27-34(92(78,79)80)29-43(94(84,85)86)36(38)13-16-41(49)63(45)23-25-89(70,71)72/h9-18,26-30H,5-8,19-25H2,1-4H3,(H10-,55,56,57,59,60,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1
• InChIKey: IWGIRIUIRSYYRB-UHFFFAOYSA-O
• XLogP: 3.78
• TPSA: 518.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid (CID 89286776) is (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)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-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid is CC1(C)C(/C=C/C(=C/C=C2/N(CCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCCC(=O)Nc3nnc(S(N)(=O)=O)s3)cn2)=[N+](CCS(=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-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is IWGIRIUIRSYYRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H59N9O23S8/c1-53(2)44(62(22-24-88(67,68)69)40-15-12-35-37(48(40)53)26-33(91(75,76)77)28-42(35)93(81,82)83)17-10-31(39-14-9-32(30-58-39)50(66)57-20-7-5-6-8-46(64)56-21-19-47(65)59-51-60-61-52(87-51)90(55,73)74)11-18-45-54(3,4)49-38-27-34(92(78,79)80)29-43(94(84,85)86)36(38)13-16-41(49)63(45)23-25-89(70,71)72/h9-18,26-30H,5-8,19-25H2,1-4H3,(H10-,55,56,57,59,60,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86)/p+1.

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

(2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1459.65 g/mol, XLogP of 3.78, 26 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 89286776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).