2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide

C45H47F3N11O2+ — CID 171393652

About 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide

2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide (PubChem CID 171393652) has the molecular formula C45H47F3N11O2+ and a molecular weight of 830.94 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
• PubChem CID: 171393652
• Molecular Formula: C45H47F3N11O2+
• Molecular Weight: 830.94 g/mol
• Exact Mass: 830.39
• IUPAC Name: 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
• SMILES: CNC(=O)CC1(C)/C(=C/C=C/C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccc(C(F)(F)F)cc3C2(C)C)N(C)c2ccccc21
• InChI: InChI=1S/C45H46F3N11O2/c1-43(2)33-22-30(45(46,47)48)19-20-35(33)59(36(43)13-8-14-37-44(3,23-38(60)50-4)32-11-6-7-12-34(32)57(37)5)21-9-10-31-25-58(56-55-31)24-28-15-17-29(18-16-28)26-61-41-39-40(52-27-51-39)53-42(49)54-41/h6-8,11-20,22,25,27H,9-10,21,23-24,26H2,1-5H3,(H3-,49,50,51,52,53,54,55,56,60)/p+1
• InChIKey: IHQKJTCVVUUKIR-UHFFFAOYSA-O
• XLogP: 7.17
• TPSA: 155.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.94
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?

The IUPAC name of 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide (CID 171393652) is 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?

The canonical SMILES for 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide is CNC(=O)CC1(C)/C(=C/C=C/C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccc(C(F)(F)F)cc3C2(C)C)N(C)c2ccccc21.

What is the InChIKey of 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?

The InChIKey is IHQKJTCVVUUKIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H46F3N11O2/c1-43(2)33-22-30(45(46,47)48)19-20-35(33)59(36(43)13-8-14-37-44(3,23-38(60)50-4)32-11-6-7-12-34(32)57(37)5)21-9-10-31-25-58(56-55-31)24-28-15-17-29(18-16-28)26-61-41-39-40(52-27-51-39)53-42(49)54-41/h6-8,11-20,22,25,27H,9-10,21,23-24,26H2,1-5H3,(H3-,49,50,51,52,53,54,55,56,60)/p+1.

What are the key properties of 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?

2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide has a molecular weight of 830.94 g/mol, XLogP of 7.17, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(E)-3-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 171393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).