[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium

C7H15N2O6+ — CID 87882387

IUPAC[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OO[N+](=O)[O-]
InChIInChI=1S/C7H14N2O6/c1-9(2,3)5-6(4-7(10)11)14-15-8(12)13/h6H,4-5H2,1-3H3/p+1/t6-/m1/s1
InChIKeyLHCQOINTOKNOMV-ZCFIWIBFSA-O
MW223.20 g/mol
LogP-0.32
Rot. Bonds7

About [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium (PubChem CID 87882387) has the molecular formula C7H15N2O6+ and a molecular weight of 223.20 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium
PubChem CID87882387
Molecular FormulaC7H15N2O6+
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@@H](CC(=O)O)OO[N+](=O)[O-]
InChIInChI=1S/C7H14N2O6/c1-9(2,3)5-6(4-7(10)11)14-15-8(12)13/h6H,4-5H2,1-3H3/p+1/t6-/m1/s1
InChIKeyLHCQOINTOKNOMV-ZCFIWIBFSA-O
XLogP-0.32
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium
CID 5071776
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[1-carboxy-3-(trimethylazaniumyl)propan-2-yl] sulfate
CID 85295378
[(2R)-3-carboxy-2-nitrosooxypropyl]-trimethylazanium
CID 11345811
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575
(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium
CID 90931944

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium (CID 87882387) is [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium is C[N+](C)(C)C[C@@H](CC(=O)O)OO[N+](=O)[O-].
What is the InChIKey of [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium?
The InChIKey is LHCQOINTOKNOMV-ZCFIWIBFSA-O. The full InChI is InChI=1S/C7H14N2O6/c1-9(2,3)5-6(4-7(10)11)14-15-8(12)13/h6H,4-5H2,1-3H3/p+1/t6-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium has a molecular weight of 223.20 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium is sourced from PubChem (CID 87882387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).