(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid

C51H55N4O15S4+ — CID 165412868

About (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid

(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid (PubChem CID 165412868) has the molecular formula C51H55N4O15S4+ and a molecular weight of 1092.28 g/mol. Its IUPAC name is (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]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)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 165412868
• Molecular Formula: C51H55N4O15S4+
• Molecular Weight: 1092.28 g/mol
• Exact Mass: 1091.25
• IUPAC Name: (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid
• SMILES: C[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C51H54N4O15S4/c1-50(2)43(53(5)39-17-15-35-37(48(39)50)27-33(71(59,60)61)29-41(35)73(65,66)67)19-13-31-10-9-11-32(26-31)14-20-44-51(3,4)49-38-28-34(72(62,63)64)30-42(74(68,69)70)36(38)16-18-40(49)54(44)24-8-6-7-12-45(56)52-23-25-55-46(57)21-22-47(55)58/h13-22,26-30H,6-12,23-25H2,1-5H3,(H4-,52,56,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
• InChIKey: QDLDXCKQUUVXBW-UHFFFAOYSA-O
• XLogP: 6.86
• TPSA: 290.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.28
LogP ≤ 5	6.86
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': '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)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]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)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid (CID 165412868) is (2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]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)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]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)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid is C[N+]1=C(/C=C/C2=C/C(=C/C=C3/N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)CCC2)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)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid?

The InChIKey is QDLDXCKQUUVXBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H54N4O15S4/c1-50(2)43(53(5)39-17-15-35-37(48(39)50)27-33(71(59,60)61)29-41(35)73(65,66)67)19-13-31-10-9-11-32(26-31)14-20-44-51(3,4)49-38-28-34(72(62,63)64)30-42(74(68,69)70)36(38)16-18-40(49)54(44)24-8-6-7-12-45(56)52-23-25-55-46(57)21-22-47(55)58/h13-22,26-30H,6-12,23-25H2,1-5H3,(H4-,52,56,59,60,61,62,63,64,65,66,67,68,69,70)/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)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid?

(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1092.28 g/mol, XLogP of 6.86, 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)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 165412868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).