dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide

C21H56Li2N4O6-2 — CID 161145806

IUPACdilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide
SMILESC.C.C.C.C.C.C.C.C.CC(=O)[C@H](N[O-])C(C)C.OOn1nnc2ccccc21.[H-].[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C6H5N3O2.C6H12NO2.9CH4.2Li.2H2O.H/c10-11-9-6-4-2-1-3-5(6)7-8-9;1-4(2)6(7-9)5(3)8;;;;;;;;;;;;;;/h1-4,10H;4,6-7H,1-3H3;9*1H4;;;2*1H2;/q;-1;;;;;;;;;;2*+1;;;-1/p-2/t;6-;;;;;;;;;;;;;;/m.1............../s1
InChIKeyUOALOQCGOYGZCG-PBNNIGEUSA-L
MW474.58 g/mol
LogP0.51
Rot. Bonds4

About dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide

dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide (PubChem CID 161145806) has the molecular formula C21H56Li2N4O6-2 and a molecular weight of 474.58 g/mol. Its IUPAC name is dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide.

Molecular Properties

Compound Namedilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide
PubChem CID161145806
Molecular FormulaC21H56Li2N4O6-2
Molecular Weight474.58 g/mol
Exact Mass474.45
IUPAC Namedilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide
SMILESC.C.C.C.C.C.C.C.C.CC(=O)[C@H](N[O-])C(C)C.OOn1nnc2ccccc21.[H-].[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C6H5N3O2.C6H12NO2.9CH4.2Li.2H2O.H/c10-11-9-6-4-2-1-3-5(6)7-8-9;1-4(2)6(7-9)5(3)8;;;;;;;;;;;;;;/h1-4,10H;4,6-7H,1-3H3;9*1H4;;;2*1H2;/q;-1;;;;;;;;;;2*+1;;;-1/p-2/t;6-;;;;;;;;;;;;;;/m.1............../s1
InChIKeyUOALOQCGOYGZCG-PBNNIGEUSA-L
XLogP0.51
TPSA172.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
(2S)-1-(benzotriazol-1-yloxy)propan-2-ol
CID 130556874
methane;1-methoxybenzotriazole
CID 161160564
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
[1-(benzotriazol-1-yloxy)cyclopropyl]-phenylmethanone
CID 25270363
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795
2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
(2S)-2-(benzotriazol-1-yloxy)-N-(3-chlorophenyl)propanamide
CID 7668539
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083

Frequently Asked Questions

What is the IUPAC name of dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide?
The IUPAC name of dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide (CID 161145806) is dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide.
What is the SMILES notation for dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide?
The canonical SMILES for dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide is C.C.C.C.C.C.C.C.C.CC(=O)[C@H](N[O-])C(C)C.OOn1nnc2ccccc21.[H-].[Li+].[Li+].[OH-].[OH-].
What is the InChIKey of dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide?
The InChIKey is UOALOQCGOYGZCG-PBNNIGEUSA-L. The full InChI is InChI=1S/C6H5N3O2.C6H12NO2.9CH4.2Li.2H2O.H/c10-11-9-6-4-2-1-3-5(6)7-8-9;1-4(2)6(7-9)5(3)8;;;;;;;;;;;;;;/h1-4,10H;4,6-7H,1-3H3;9*1H4;;;2*1H2;/q;-1;;;;;;;;;;2*+1;;;-1/p-2/t;6-;;;;;;;;;;;;;;/m.1............../s1.
What are the key properties of dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide?
dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide has a molecular weight of 474.58 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;hydride;1-hydroperoxybenzotriazole;methane;(3R)-4-methyl-3-(oxidoamino)pentan-2-one;dihydroxide is sourced from PubChem (CID 161145806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).