2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid

C52H68F3N7O14S2 — CID 25183993

About 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid

2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid (PubChem CID 25183993) has the molecular formula C52H68F3N7O14S2 and a molecular weight of 1136.28 g/mol. Its IUPAC name is 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid
• PubChem CID: 25183993
• Molecular Formula: C52H68F3N7O14S2
• Molecular Weight: 1136.28 g/mol
• Exact Mass: 1135.42
• IUPAC Name: 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid
• SMILES: CN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CS(=O)(=O)[O-])NC1=C(/C=C2/N(CCCC[N+](C)(C)C)c3ccccc3C2(C)C)C(=O)/C1=C\C1=[N+](C)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H67N7O12S2.C2HF3O2/c1-49(2)36-17-12-13-18-40(36)55(26-15-16-28-57(7,8)9)42(49)31-35-46(34(47(35)61)30-41-50(3,4)37-29-33(71(66,67)68)20-21-39(37)54(41)6)52-38(32-70(63,64)65)48(62)51-24-27-53(5)25-14-10-11-19-45(60)69-56-43(58)22-23-44(56)59;3-2(4,5)1(6)7/h12-13,17-18,20-21,29-31,38H,10-11,14-16,19,22-28,32H2,1-9H3,(H2-2,51,52,61,62,63,64,65,66,67,68);(H,6,7)
• InChIKey: LULPZAGTVVWAAZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 283.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.28
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid (CID 25183993) is 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid is CN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CS(=O)(=O)[O-])NC1=C(/C=C2/N(CCCC[N+](C)(C)C)c3ccccc3C2(C)C)C(=O)/C1=C\C1=[N+](C)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid?

The InChIKey is LULPZAGTVVWAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67N7O12S2.C2HF3O2/c1-49(2)36-17-12-13-18-40(36)55(26-15-16-28-57(7,8)9)42(49)31-35-46(34(47(35)61)30-41-50(3,4)37-29-33(71(66,67)68)20-21-39(37)54(41)6)52-38(32-70(63,64)65)48(62)51-24-27-53(5)25-14-10-11-19-45(60)69-56-43(58)22-23-44(56)59;3-2(4,5)1(6)7/h12-13,17-18,20-21,29-31,38H,10-11,14-16,19,22-28,32H2,1-9H3,(H2-2,51,52,61,62,63,64,65,66,67,68);(H,6,7).

What are the key properties of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid?

2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 1136.28 g/mol, XLogP of 3.88, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25183993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).