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-methylacetamide

C48H52N11O2+ — CID 171393631

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-methylacetamide
SMILESCNC(=O)CC1(C)/C(=C\C=C\C=C\C=C\C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccccc3C2(C)C)N(C)c2ccccc21
InChIInChI=1S/C48H51N11O2/c1-47(2)36-17-11-14-20-39(36)59(40(47)21-9-7-6-8-10-22-41-48(3,28-42(60)50-4)37-18-12-13-19-38(37)57(41)5)27-15-16-35-30-58(56-55-35)29-33-23-25-34(26-24-33)31-61-45-43-44(52-32-51-43)53-46(49)54-45/h6-14,17-26,30,32H,15-16,27-29,31H2,1-5H3,(H3-,49,50,51,52,53,54,55,56,60)/p+1
InChIKeyHRBBJCBBEGQDLF-UHFFFAOYSA-O
MW815.02 g/mol
LogP7.26
Rot. Bonds15

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-methylacetamide

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-methylacetamide (PubChem CID 171393631) has the molecular formula C48H52N11O2+ and a molecular weight of 815.02 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-methylacetamide.

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-methylacetamide
PubChem CID171393631
Molecular FormulaC48H52N11O2+
Molecular Weight815.02 g/mol
Exact Mass814.43
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-methylacetamide
SMILESCNC(=O)CC1(C)/C(=C\C=C\C=C\C=C\C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccccc3C2(C)C)N(C)c2ccccc21
InChIInChI=1S/C48H51N11O2/c1-47(2)36-17-11-14-20-39(36)59(40(47)21-9-7-6-8-10-22-41-48(3,28-42(60)50-4)37-18-12-13-19-38(37)57(41)5)27-15-16-35-30-58(56-55-35)29-33-23-25-34(26-24-33)31-61-45-43-44(52-32-51-43)53-46(49)54-45/h6-14,17-26,30,32H,15-16,27-29,31H2,1-5H3,(H3-,49,50,51,52,53,54,55,56,60)/p+1
InChIKeyHRBBJCBBEGQDLF-UHFFFAOYSA-O
XLogP7.26
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.02
LogP ≤ 57.26
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,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-methylacetamide with MolForge

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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-methylacetamide?
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-methylacetamide (CID 171393631) 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-methylacetamide.
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-methylacetamide?
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-methylacetamide is CNC(=O)CC1(C)/C(=C\C=C\C=C\C=C\C2=[N+](CCCc3cn(Cc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)nn3)c3ccccc3C2(C)C)N(C)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-methylacetamide?
The InChIKey is HRBBJCBBEGQDLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H51N11O2/c1-47(2)36-17-11-14-20-39(36)59(40(47)21-9-7-6-8-10-22-41-48(3,28-42(60)50-4)37-18-12-13-19-38(37)57(41)5)27-15-16-35-30-58(56-55-35)29-33-23-25-34(26-24-33)31-61-45-43-44(52-32-51-43)53-46(49)54-45/h6-14,17-26,30,32H,15-16,27-29,31H2,1-5H3,(H3-,49,50,51,52,53,54,55,56,60)/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-methylacetamide?
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-methylacetamide has a molecular weight of 815.02 g/mol, XLogP of 7.26, 15 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-methylacetamide is sourced from PubChem (CID 171393631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).