(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid

C46H49N4O15S4+ — CID 131954313

About (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid

(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid (PubChem CID 131954313) has the molecular formula C46H49N4O15S4+ and a molecular weight of 1026.18 g/mol. Its IUPAC name is (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 131954313
• Molecular Formula: C46H49N4O15S4+
• Molecular Weight: 1026.18 g/mol
• Exact Mass: 1025.21
• IUPAC Name: (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
• SMILES: C[N+]1=C(/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/C46H48N4O15S4/c1-45(2)38(48(5)34-17-15-30-32(43(34)45)24-28(66(54,55)56)26-36(30)68(60,61)62)12-8-6-9-13-39-46(3,4)44-33-25-29(67(57,58)59)27-37(69(63,64)65)31(33)16-18-35(44)49(39)22-11-7-10-14-40(51)47-21-23-50-41(52)19-20-42(50)53/h6,8-9,12-13,15-20,24-27H,7,10-11,14,21-23H2,1-5H3,(H4-,47,51,54,55,56,57,58,59,60,61,62,63,64,65)/p+1
• InChIKey: GYNXALHIMBNSLH-UHFFFAOYSA-O
• XLogP: 5.38
• TPSA: 290.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.18
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid (CID 131954313) is (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid is C[N+]1=C(/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 (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid?

The InChIKey is GYNXALHIMBNSLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H48N4O15S4/c1-45(2)38(48(5)34-17-15-30-32(43(34)45)24-28(66(54,55)56)26-36(30)68(60,61)62)12-8-6-9-13-39-46(3,4)44-33-25-29(67(57,58)59)27-37(69(63,64)65)31(33)16-18-35(44)49(39)22-11-7-10-14-40(51)47-21-23-50-41(52)19-20-42(50)53/h6,8-9,12-13,15-20,24-27H,7,10-11,14,21-23H2,1-5H3,(H4-,47,51,54,55,56,57,58,59,60,61,62,63,64,65)/p+1.

What are the key properties of (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid?

(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1026.18 g/mol, XLogP of 5.38, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 131954313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).