3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C53H58N8O22S8 — CID 173493310

About 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 173493310) has the molecular formula C53H58N8O22S8 and a molecular weight of 1415.62 g/mol. Its IUPAC name is 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 173493310
• Molecular Formula: C53H58N8O22S8
• Molecular Weight: 1415.62 g/mol
• Exact Mass: 1414.14
• IUPAC Name: 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)Nc3nnc(S(N)(=O)=O)s3)cn2)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C53H58N8O22S8/c1-52(2)44(60(22-8-24-85(64,65)66)40-17-14-35-37(47(40)52)26-33(88(72,73)74)28-42(35)90(78,79)80)19-12-31(39-16-11-32(30-56-39)49(63)55-21-7-5-6-10-46(62)57-50-58-59-51(84-50)87(54,70)71)13-20-45-53(3,4)48-38-27-34(89(75,76)77)29-43(91(81,82)83)36(38)15-18-41(48)61(45)23-9-25-86(67,68)69/h11-20,26-30H,5-10,21-25H2,1-4H3,(H9-,54,55,57,58,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83)
• InChIKey: BTCOIDYGZYGADG-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 492.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	8
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 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 173493310) is 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)Nc3nnc(S(N)(=O)=O)s3)cn2)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is BTCOIDYGZYGADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N8O22S8/c1-52(2)44(60(22-8-24-85(64,65)66)40-17-14-35-37(47(40)52)26-33(88(72,73)74)28-42(35)90(78,79)80)19-12-31(39-16-11-32(30-56-39)49(63)55-21-7-5-6-10-46(62)57-50-58-59-51(84-50)87(54,70)71)13-20-45-53(3,4)48-38-27-34(89(75,76)77)29-43(91(81,82)83)36(38)15-18-41(48)61(45)23-9-25-86(67,68)69/h11-20,26-30H,5-10,21-25H2,1-4H3,(H9-,54,55,57,58,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83).

What are the key properties of 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 1415.62 g/mol, XLogP of 4.71, 25 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 173493310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).