3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate

C44H63F3N6O10S3 — CID 159570743

About 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate

3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 159570743) has the molecular formula C44H63F3N6O10S3 and a molecular weight of 989.21 g/mol. Its IUPAC name is 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 159570743
• Molecular Formula: C44H63F3N6O10S3
• Molecular Weight: 989.21 g/mol
• Exact Mass: 988.37
• IUPAC Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCC[N+](C)(C)CCCNC(=O)C(N)CS)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C42H62N6O8S3.C2HF3O2/c1-8-46-35-20-18-30(58-56-55-51)27-32(35)41(2,3)37(46)15-12-16-38-42(4,5)33-28-31(59(52,53)54)19-21-36(33)47(38)24-11-9-10-17-39(49)44-22-13-25-48(6,7)26-14-23-45-40(50)34(43)29-57;3-2(4,5)1(6)7/h12,15-16,18-21,27-28,34H,8-11,13-14,17,22-26,29,43H2,1-7H3,(H3-2,44,45,49,50,51,52,53,54,57);(H,6,7)
• InChIKey: BFXDHCIRUVGQEQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 226.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.21
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
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-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate (CID 159570743) is 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCC[N+](C)(C)CCCNC(=O)C(N)CS)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(SOO[O-])ccc21.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is BFXDHCIRUVGQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N6O8S3.C2HF3O2/c1-8-46-35-20-18-30(58-56-55-51)27-32(35)41(2,3)37(46)15-12-16-38-42(4,5)33-28-31(59(52,53)54)19-21-36(33)47(38)24-11-9-10-17-39(49)44-22-13-25-48(6,7)26-14-23-45-40(50)34(43)29-57;3-2(4,5)1(6)7/h12,15-16,18-21,27-28,34H,8-11,13-14,17,22-26,29,43H2,1-7H3,(H3-2,44,45,49,50,51,52,53,54,57);(H,6,7).

What are the key properties of 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate?

3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 989.21 g/mol, XLogP of 4.00, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-sulfanylpropanoyl)amino]propyl-[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]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 159570743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).