1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate

C24H43N9O3+2 — CID 160622582

IUPAC1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C2CC[N+](C)(C)CC2)nn1.C[N+]1(C)CCC(c2cn(CC(=O)CN)nn2)CC1
InChIInChI=1S/C12H22N5O.C12H21N4O2/c1-17(2)5-3-10(4-6-17)12-9-16(15-14-12)8-11(18)7-13;1-16(2)6-4-10(5-7-16)11-8-15(14-13-11)9-12(17)18-3/h9-10H,3-8,13H2,1-2H3;8,10H,4-7,9H2,1-3H3/q2*+1
InChIKeyRGWUAIXAJATEJR-UHFFFAOYSA-N
MW505.67 g/mol
LogP0.16
Rot. Bonds7

About 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate

1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate (PubChem CID 160622582) has the molecular formula C24H43N9O3+2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate.

Molecular Properties

Compound Name1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate
PubChem CID160622582
Molecular FormulaC24H43N9O3+2
Molecular Weight505.67 g/mol
Exact Mass505.35
IUPAC Name1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(C2CC[N+](C)(C)CC2)nn1.C[N+]1(C)CCC(c2cn(CC(=O)CN)nn2)CC1
InChIInChI=1S/C12H22N5O.C12H21N4O2/c1-17(2)5-3-10(4-6-17)12-9-16(15-14-12)8-11(18)7-13;1-16(2)6-4-10(5-7-16)11-8-15(14-13-11)9-12(17)18-3/h9-10H,3-8,13H2,1-2H3;8,10H,4-7,9H2,1-3H3/q2*+1
InChIKeyRGWUAIXAJATEJR-UHFFFAOYSA-N
XLogP0.16
TPSA130.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate with MolForge

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Related Compounds

1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one
CID 159595242
methyl (2S)-2-amino-3-(4-cyclopropyltriazol-1-yl)propanoate
CID 59640741
1-(4-cyclohexyltriazol-1-yl)-3,3-dimethylbutan-2-one
CID 140927533
methyl 2-(4-methylsulfanyltriazol-1-yl)acetate
CID 168968931
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
CID 157331697
[4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate
CID 175101960
methyl 2-[4-[2-(5-tert-butyltetrazol-1-yl)ethyl]triazol-1-yl]acetate
CID 71912599
(2R)-1-[2-(4-cyclopropyltriazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371665
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate?
The IUPAC name of 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate (CID 160622582) is 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate.
What is the SMILES notation for 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate?
The canonical SMILES for 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate is COC(=O)Cn1cc(C2CC[N+](C)(C)CC2)nn1.C[N+]1(C)CCC(c2cn(CC(=O)CN)nn2)CC1.
What is the InChIKey of 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate?
The InChIKey is RGWUAIXAJATEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N5O.C12H21N4O2/c1-17(2)5-3-10(4-6-17)12-9-16(15-14-12)8-11(18)7-13;1-16(2)6-4-10(5-7-16)11-8-15(14-13-11)9-12(17)18-3/h9-10H,3-8,13H2,1-2H3;8,10H,4-7,9H2,1-3H3/q2*+1.
What are the key properties of 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate?
1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate has a molecular weight of 505.67 g/mol, XLogP of 0.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]propan-2-one;methyl 2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]acetate is sourced from PubChem (CID 160622582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).