2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide

C49H52F2N11O2+ — CID 171393653

IUPAC2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide
SMILESCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccccc3C2(C)C)C(C)(CC(=O)NCC(F)F)c2ccccc21
InChIInChI=1S/C49H51F2N11O2/c1-48(2)36-16-10-13-19-39(36)62(40(48)20-8-6-5-7-9-21-41-49(3,27-43(63)53-28-42(50)51)37-17-11-12-18-38(37)60(41)4)26-14-15-35-30-61(59-58-35)29-33-22-24-34(25-23-33)31-64-46-44-45(55-32-54-44)56-47(52)57-46/h5-13,16-25,30,32,42H,14-15,26-29,31H2,1-4H3,(H3-,52,53,54,55,56,57,58,59,63)/p+1
InChIKeyZNUPBOUXRXYPFO-UHFFFAOYSA-O
MW865.03 g/mol
LogP7.89
Rot. Bonds17

About 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide

2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide (PubChem CID 171393653) has the molecular formula C49H52F2N11O2+ and a molecular weight of 865.03 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide
PubChem CID171393653
Molecular FormulaC49H52F2N11O2+
Molecular Weight865.03 g/mol
Exact Mass864.43
IUPAC Name2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide
SMILESCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccccc3C2(C)C)C(C)(CC(=O)NCC(F)F)c2ccccc21
InChIInChI=1S/C49H51F2N11O2/c1-48(2)36-16-10-13-19-39(36)62(40(48)20-8-6-5-7-9-21-41-49(3,27-43(63)53-28-42(50)51)37-17-11-12-18-38(37)60(41)4)26-14-15-35-30-61(59-58-35)29-33-22-24-34(25-23-33)31-64-46-44-45(55-32-54-44)56-47(52)57-46/h5-13,16-25,30,32,42H,14-15,26-29,31H2,1-4H3,(H3-,52,53,54,55,56,57,58,59,63)/p+1
InChIKeyZNUPBOUXRXYPFO-UHFFFAOYSA-O
XLogP7.89
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.03
LogP ≤ 57.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide (CID 171393653) is 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide is CN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccccc3C2(C)C)C(C)(CC(=O)NCC(F)F)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide?
The InChIKey is ZNUPBOUXRXYPFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H51F2N11O2/c1-48(2)36-16-10-13-19-39(36)62(40(48)20-8-6-5-7-9-21-41-49(3,27-43(63)53-28-42(50)51)37-17-11-12-18-38(37)60(41)4)26-14-15-35-30-61(59-58-35)29-33-22-24-34(25-23-33)31-64-46-44-45(55-32-54-44)56-47(52)57-46/h5-13,16-25,30,32,42H,14-15,26-29,31H2,1-4H3,(H3-,52,53,54,55,56,57,58,59,63)/p+1.
What are the key properties of 2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide?
2-[(2E)-2-[(2E,4E,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide has a molecular weight of 865.03 g/mol, XLogP of 7.89, 17 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,6E)-7-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-dimethylindol-3-yl]-N-(2,2-difluoroethyl)acetamide is sourced from PubChem (CID 171393653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).