2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol

C46H48F3N10O2+ — CID 171393646

IUPAC2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol
SMILESCN1/C(=C/C=C/C=C/C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(CCO)c2ccccc21
InChIInChI=1S/C46H48F3N10O2/c1-44(2)35-25-32(46(47,48)49)20-21-37(35)59(38(44)14-6-5-7-15-39-45(3,22-24-60)34-12-8-9-13-36(34)57(39)4)23-10-11-33-27-58(56-55-33)26-30-16-18-31(19-17-30)28-61-42-40-41(52-29-51-40)53-43(50)54-42/h5-9,12-21,25,27,29,60H,10-11,22-24,26,28H2,1-4H3,(H3,50,51,52,53,54)/q+1
InChIKeyOXWQDSBAHHRVPL-UHFFFAOYSA-N
MW829.95 g/mol
LogP7.97
Rot. Bonds14

About 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol

2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol (PubChem CID 171393646) has the molecular formula C46H48F3N10O2+ and a molecular weight of 829.95 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol.

Molecular Properties

Compound Name2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol
PubChem CID171393646
Molecular FormulaC46H48F3N10O2+
Molecular Weight829.95 g/mol
Exact Mass829.39
IUPAC Name2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol
SMILESCN1/C(=C/C=C/C=C/C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(CCO)c2ccccc21
InChIInChI=1S/C46H48F3N10O2/c1-44(2)35-25-32(46(47,48)49)20-21-37(35)59(38(44)14-6-5-7-15-39-45(3,22-24-60)34-12-8-9-13-36(34)57(39)4)23-10-11-33-27-58(56-55-33)26-30-16-18-31(19-17-30)28-61-42-40-41(52-29-51-40)53-43(50)54-42/h5-9,12-21,25,27,29,60H,10-11,22-24,26,28H2,1-4H3,(H3,50,51,52,53,54)/q+1
InChIKeyOXWQDSBAHHRVPL-UHFFFAOYSA-N
XLogP7.97
TPSA146.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.95
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol?
The IUPAC name of 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol (CID 171393646) is 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol.
What is the SMILES notation for 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol?
The canonical SMILES for 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol is CN1/C(=C/C=C/C=C/C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccc(C(F)(F)F)cc3C2(C)C)C(C)(CCO)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol?
The InChIKey is OXWQDSBAHHRVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F3N10O2/c1-44(2)35-25-32(46(47,48)49)20-21-37(35)59(38(44)14-6-5-7-15-39-45(3,22-24-60)34-12-8-9-13-36(34)57(39)4)23-10-11-33-27-58(56-55-33)26-30-16-18-31(19-17-30)28-61-42-40-41(52-29-51-40)53-43(50)54-42/h5-9,12-21,25,27,29,60H,10-11,22-24,26,28H2,1-4H3,(H3,50,51,52,53,54)/q+1.
What are the key properties of 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol?
2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol has a molecular weight of 829.95 g/mol, XLogP of 7.97, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2E,4E)-5-[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]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]ethanol is sourced from PubChem (CID 171393646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).