3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate

C50H73F3N6O12S2 — CID 91399052

About 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate

3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate (PubChem CID 91399052) has the molecular formula C50H73F3N6O12S2 and a molecular weight of 1071.29 g/mol. Its IUPAC name is 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 91399052
• Molecular Formula: C50H73F3N6O12S2
• Molecular Weight: 1071.29 g/mol
• Exact Mass: 1070.47
• IUPAC Name: 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate
• SMILES: CCC(NC(=O)OC(C)(C)C)C(=O)NCCC[N+](C)(C)CCCNC(=O)CCCCC[N+]1=C(C=CC=C2N(CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C48H72N6O10S2.C2HF3O2/c1-12-38(51-45(57)62-46(3,4)5)44(56)50-28-19-31-54(10,11)30-18-27-49-43(55)22-15-14-16-29-53-40-26-24-35(66(59,60)61)33-37(40)48(8,9)42(53)21-17-20-41-47(6,7)36-32-34(65-64-63-58)23-25-39(36)52(41)13-2;3-2(4,5)1(6)7/h17,20-21,23-26,32-33,38H,12-16,18-19,22,27-31H2,1-11H3,(H3-2,49,50,51,55,56,57,58,59,60,61);(H,6,7)
• InChIKey: KGWWVBGBJHZHSD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 238.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.29
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate (CID 91399052) is 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate is CCC(NC(=O)OC(C)(C)C)C(=O)NCCC[N+](C)(C)CCCNC(=O)CCCCC[N+]1=C(C=CC=C2N(CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is KGWWVBGBJHZHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N6O10S2.C2HF3O2/c1-12-38(51-45(57)62-46(3,4)5)44(56)50-28-19-31-54(10,11)30-18-27-49-43(55)22-15-14-16-29-53-40-26-24-35(66(59,60)61)33-37(40)48(8,9)42(53)21-17-20-41-47(6,7)36-32-34(65-64-63-58)23-25-39(36)52(41)13-2;3-2(4,5)1(6)7/h17,20-21,23-26,32-33,38H,12-16,18-19,22,27-31H2,1-11H3,(H3-2,49,50,51,55,56,57,58,59,60,61);(H,6,7).

What are the key properties of 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate?

3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 1071.29 g/mol, XLogP of 6.05, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl-dimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 91399052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).