[1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium

C19H26N6O2+2 — CID 11912085

IUPAC[1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2cccc(C#N)c2)nn1
InChIInChI=1S/C19H24N6O2/c1-24(2)9-15-10-25(23-22-15)17-12-27-18-16(11-26-19(17)18)21-8-14-5-3-4-13(6-14)7-20/h3-6,10,16-19,21H,8-9,11-12H2,1-2H3/p+2/t16-,17-,18+,19+/m0/s1
InChIKeyASVVALHHQXEQAN-INDMIFKZSA-P
MW370.46 g/mol
LogP-1.73
Rot. Bonds6

About [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium

[1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium (PubChem CID 11912085) has the molecular formula C19H26N6O2+2 and a molecular weight of 370.46 g/mol. Its IUPAC name is [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium.

Molecular Properties

Compound Name[1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium
PubChem CID11912085
Molecular FormulaC19H26N6O2+2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name[1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2cccc(C#N)c2)nn1
InChIInChI=1S/C19H24N6O2/c1-24(2)9-15-10-25(23-22-15)17-12-27-18-16(11-26-19(17)18)21-8-14-5-3-4-13(6-14)7-20/h3-6,10,16-19,21H,8-9,11-12H2,1-2H3/p+2/t16-,17-,18+,19+/m0/s1
InChIKeyASVVALHHQXEQAN-INDMIFKZSA-P
XLogP-1.73
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium with MolForge

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Related Compounds

[(3S,3aR,6S,6aR)-6-(4-methoxycarbonyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-[(3-cyanophenyl)methyl]azanium
CID 11913284
3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 74687733
3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966029
[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(pyridin-2-ylmethyl)azanium
CID 11867551
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 57217860
(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11912017
N-[(3R,3aR,6S,6aS)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanesulfonamide
CID 163140931
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile
CID 167992764
(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11912025
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium?
The IUPAC name of [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium (CID 11912085) is [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium.
What is the SMILES notation for [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium?
The canonical SMILES for [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium is C[NH+](C)Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2cccc(C#N)c2)nn1.
What is the InChIKey of [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium?
The InChIKey is ASVVALHHQXEQAN-INDMIFKZSA-P. The full InChI is InChI=1S/C19H24N6O2/c1-24(2)9-15-10-25(23-22-15)17-12-27-18-16(11-26-19(17)18)21-8-14-5-3-4-13(6-14)7-20/h3-6,10,16-19,21H,8-9,11-12H2,1-2H3/p+2/t16-,17-,18+,19+/m0/s1.
What are the key properties of [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium?
[1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium has a molecular weight of 370.46 g/mol, XLogP of -1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,3aR,6S,6aR)-3-[(3-cyanophenyl)methylazaniumyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazol-4-yl]methyl-dimethylazanium is sourced from PubChem (CID 11912085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).