3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[(4-sulfamoylphenyl)methylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C52H53N5O21S7 — CID 173493414

About 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[(4-sulfamoylphenyl)methylcarbamoyl]-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-[(4-sulfamoylphenyl)methylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 173493414) has the molecular formula C52H53N5O21S7 and a molecular weight of 1308.48 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-[(4-sulfamoylphenyl)methylcarbamoyl]-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-[(4-sulfamoylphenyl)methylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 173493414
• Molecular Formula: C52H53N5O21S7
• Molecular Weight: 1308.48 g/mol
• Exact Mass: 1307.13
• IUPAC Name: 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[(4-sulfamoylphenyl)methylcarbamoyl]-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)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/C52H53N5O21S7/c1-51(2)46(56(21-5-23-79(59,60)61)42-17-14-37-39(48(42)51)25-35(82(67,68)69)27-44(37)84(73,74)75)19-10-32(41-16-9-33(30-54-41)50(58)55-29-31-7-12-34(13-8-31)81(53,65)66)11-20-47-52(3,4)49-40-26-36(83(70,71)72)28-45(85(76,77)78)38(40)15-18-43(49)57(47)22-6-24-80(62,63)64/h7-20,25-28,30H,5-6,21-24,29H2,1-4H3,(H8-,53,55,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)
• InChIKey: MHHUZUSCYLXEFN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 437.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.48
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[(4-sulfamoylphenyl)methylcarbamoyl]-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-[(4-sulfamoylphenyl)methylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 173493414) is 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[(4-sulfamoylphenyl)methylcarbamoyl]-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-[(4-sulfamoylphenyl)methylcarbamoyl]-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-[(4-sulfamoylphenyl)methylcarbamoyl]-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)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 3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[(4-sulfamoylphenyl)methylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is MHHUZUSCYLXEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53N5O21S7/c1-51(2)46(56(21-5-23-79(59,60)61)42-17-14-37-39(48(42)51)25-35(82(67,68)69)27-44(37)84(73,74)75)19-10-32(41-16-9-33(30-54-41)50(58)55-29-31-7-12-34(13-8-31)81(53,65)66)11-20-47-52(3,4)49-40-26-36(83(70,71)72)28-45(85(76,77)78)38(40)15-18-43(49)57(47)22-6-24-80(62,63)64/h7-20,25-28,30H,5-6,21-24,29H2,1-4H3,(H8-,53,55,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78).

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-[(4-sulfamoylphenyl)methylcarbamoyl]-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-[(4-sulfamoylphenyl)methylcarbamoyl]-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 1308.48 g/mol, XLogP of 4.86, 20 rotatable bonds, 7 hydrogen bond donors, and 18 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-[(4-sulfamoylphenyl)methylcarbamoyl]-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 173493414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).