(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium

C21H43N5O13+2 — CID 90931944

IUPAC(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium
SMILESCCC(CC)(COC(=O)CC(C[N+](C)(C)C)O[N+](=O)[O-])CO[N+](=O)[O-].C[N+](C)(C)CC(CC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C14H28N3O8.C7H14N2O5/c1-6-14(7-2,11-24-15(19)20)10-23-13(18)8-12(25-16(21)22)9-17(3,4)5;1-9(2,3)5-6(4-7(10)11)14-8(12)13/h12H,6-11H2,1-5H3;6H,4-5H2,1-3H3/q+1;/p+1
InChIKeyPHCHZYUMSYZKNA-UHFFFAOYSA-O
MW573.60 g/mol
LogP0.96
Rot. Bonds19

About (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium

(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium (PubChem CID 90931944) has the molecular formula C21H43N5O13+2 and a molecular weight of 573.60 g/mol. Its IUPAC name is (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium
PubChem CID90931944
Molecular FormulaC21H43N5O13+2
Molecular Weight573.60 g/mol
Exact Mass573.28
IUPAC Name(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium
SMILESCCC(CC)(COC(=O)CC(C[N+](C)(C)C)O[N+](=O)[O-])CO[N+](=O)[O-].C[N+](C)(C)CC(CC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C14H28N3O8.C7H14N2O5/c1-6-14(7-2,11-24-15(19)20)10-23-13(18)8-12(25-16(21)22)9-17(3,4)5;1-9(2,3)5-6(4-7(10)11)14-8(12)13/h12H,6-11H2,1-5H3;6H,4-5H2,1-3H3/q+1;/p+1
InChIKeyPHCHZYUMSYZKNA-UHFFFAOYSA-O
XLogP0.96
TPSA220.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-carboxy-2-nitroperoxypropyl]-trimethylazanium
CID 87882387
[(2R)-2-aminooxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174619821
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
CID 90323338
[(2R)-3-carboxy-2-[2-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-2-oxoacetyl]oxypropyl]-trimethylazanium
CID 174457270
4-chloro-3-nitrooxybutanoic acid
CID 22622755
(3-carboxy-2-methylsulfonyloxypropyl)-trimethylazanium
CID 5071776
4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
CID 86197232
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
CID 89376990
[(2R)-3-carboxy-2-(3-carboxypropanoyloxy)propyl]-tri((113C)methyl)azanium
CID 169446575

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium?
The IUPAC name of (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium (CID 90931944) is (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium?
The canonical SMILES for (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium is CCC(CC)(COC(=O)CC(C[N+](C)(C)C)O[N+](=O)[O-])CO[N+](=O)[O-].C[N+](C)(C)CC(CC(=O)O)O[N+](=O)[O-].
What is the InChIKey of (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium?
The InChIKey is PHCHZYUMSYZKNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H28N3O8.C7H14N2O5/c1-6-14(7-2,11-24-15(19)20)10-23-13(18)8-12(25-16(21)22)9-17(3,4)5;1-9(2,3)5-6(4-7(10)11)14-8(12)13/h12H,6-11H2,1-5H3;6H,4-5H2,1-3H3/q+1;/p+1.
What are the key properties of (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium?
(3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium has a molecular weight of 573.60 g/mol, XLogP of 0.96, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-nitrooxypropyl)-trimethylazanium;[4-[2-ethyl-2-(nitrooxymethyl)butoxy]-2-nitrooxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 90931944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).