2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide

C46H50N11O2+ — CID 171393635

IUPAC2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@]1(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/C46H49N11O2/c1-45(2)34-15-9-12-18-37(34)57(38(45)19-7-6-8-20-39-46(3,26-40(58)48-4)35-16-10-11-17-36(35)55(39)5)25-13-14-33-28-56(54-53-33)27-31-21-23-32(24-22-31)29-59-43-41-42(50-30-49-41)51-44(47)52-43/h6-12,15-24,28,30H,13-14,25-27,29H2,1-5H3,(H3-,47,48,49,50,51,52,53,54,58)/p+1/t46-/m0/s1
InChIKeyXPPQKVVJXUVOOL-DXQCBLCSSA-O
MW788.98 g/mol
LogP6.70
Rot. Bonds14

About 2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide

2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide (PubChem CID 171393635) has the molecular formula C46H50N11O2+ and a molecular weight of 788.98 g/mol. Its IUPAC name is 2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
PubChem CID171393635
Molecular FormulaC46H50N11O2+
Molecular Weight788.98 g/mol
Exact Mass788.41
IUPAC Name2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@]1(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/C46H49N11O2/c1-45(2)34-15-9-12-18-37(34)57(38(45)19-7-6-8-20-39-46(3,26-40(58)48-4)35-16-10-11-17-36(35)55(39)5)25-13-14-33-28-56(54-53-33)27-31-21-23-32(24-22-31)29-59-43-41-42(50-30-49-41)51-44(47)52-43/h6-12,15-24,28,30H,13-14,25-27,29H2,1-5H3,(H3-,47,48,49,50,51,52,53,54,58)/p+1/t46-/m0/s1
InChIKeyXPPQKVVJXUVOOL-DXQCBLCSSA-O
XLogP6.70
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.98
LogP ≤ 56.70
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,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide (CID 171393635) is 2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide is CNC(=O)C[C@]1(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,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?
The InChIKey is XPPQKVVJXUVOOL-DXQCBLCSSA-O. The full InChI is InChI=1S/C46H49N11O2/c1-45(2)34-15-9-12-18-37(34)57(38(45)19-7-6-8-20-39-46(3,26-40(58)48-4)35-16-10-11-17-36(35)55(39)5)25-13-14-33-28-56(54-53-33)27-31-21-23-32(24-22-31)29-59-43-41-42(50-30-49-41)51-44(47)52-43/h6-12,15-24,28,30H,13-14,25-27,29H2,1-5H3,(H3-,47,48,49,50,51,52,53,54,58)/p+1/t46-/m0/s1.
What are the key properties of 2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?
2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide has a molecular weight of 788.98 g/mol, XLogP of 6.70, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,3S)-2-[(2E,4E)-5-[1-[3-[1-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]triazol-4-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 171393635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).