tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate

C51H51K3N4O15S4 — CID 175667483

About tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate

tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate (PubChem CID 175667483) has the molecular formula C51H51K3N4O15S4 and a molecular weight of 1205.54 g/mol. Its IUPAC name is tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate
• PubChem CID: 175667483
• Molecular Formula: C51H51K3N4O15S4
• Molecular Weight: 1205.54 g/mol
• Exact Mass: 1204.11
• IUPAC Name: tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate
• 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.[K+].[K+].[K+]
• InChI: InChI=1S/C51H54N4O15S4.3K/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);;;/q;3*+1/p-3
• InChIKey: LPYYYGPYGCVNAA-UHFFFAOYSA-K
• XLogP: -3.50
• TPSA: 301.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.54
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate?

The IUPAC name of tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate (CID 175667483) is tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate?

The canonical SMILES for tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate 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.[K+].[K+].[K+].

What is the InChIKey of tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate?

The InChIKey is LPYYYGPYGCVNAA-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H54N4O15S4.3K/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);;;/q;3*+1/p-3.

What are the key properties of tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate?

tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate has a molecular weight of 1205.54 g/mol, XLogP of -3.50, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tripotassium;(2E)-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-2-[(2E)-2-[3-[(Z)-2-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 175667483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).