3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate

C47H50N4O15S4 — CID 164577148

About 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate

3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate (PubChem CID 164577148) has the molecular formula C47H50N4O15S4 and a molecular weight of 1039.20 g/mol. Its IUPAC name is 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate.

Molecular Properties

• Compound Name: 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
• PubChem CID: 164577148
• Molecular Formula: C47H50N4O15S4
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.22
• IUPAC Name: 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
• SMILES: CCN1C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=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/C47H50N4O15S4/c1-6-49-35-18-16-31-33(25-29(67(55,56)57)27-37(31)69(61,62)63)44(35)46(2,3)39(49)13-9-7-10-14-40-47(4,5)45-34-26-30(68(58,59)60)28-38(70(64,65)66)32(34)17-19-36(45)50(40)23-12-8-11-15-41(52)48-22-24-51-42(53)20-21-43(51)54/h7,9-10,13-14,16-21,25-28H,6,8,11-12,15,22-24H2,1-5H3,(H4-,48,52,55,56,57,58,59,60,61,62,63,64,65,66)
• InChIKey: AQRFSKNRMKXSOH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 293.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.20
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The IUPAC name of 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate (CID 164577148) is 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate.

What is the SMILES notation for 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The canonical SMILES for 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate is CCN1C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=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 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

The InChIKey is AQRFSKNRMKXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N4O15S4/c1-6-49-35-18-16-31-33(25-29(67(55,56)57)27-37(31)69(61,62)63)44(35)46(2,3)39(49)13-9-7-10-14-40-47(4,5)45-34-26-30(68(58,59)60)28-38(70(64,65)66)32(34)17-19-36(45)50(40)23-12-8-11-15-41(52)48-22-24-51-42(53)20-21-43(51)54/h7,9-10,13-14,16-21,25-28H,6,8,11-12,15,22-24H2,1-5H3,(H4-,48,52,55,56,57,58,59,60,61,62,63,64,65,66).

What are the key properties of 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate?

3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate has a molecular weight of 1039.20 g/mol, XLogP of 5.43, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate is sourced from PubChem (CID 164577148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).