bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate

C16H24N4O10 — CID 139086548

IUPACbis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[NH3+]CCc1ccc(O)c(O)c1.[NH3+]CCc1ccc(O)c(O)c1
InChIInChI=1S/2C8H11NO2.2NO3/c2*9-4-3-6-1-2-7(10)8(11)5-6;2*2-1(3)4/h2*1-2,5,10-11H,3-4,9H2;;/q;;2*-1/p+2
InChIKeyDGHVNFBHMLWNIK-UHFFFAOYSA-P
MW432.39 g/mol
LogP-0.71
Rot. Bonds4

About bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate

bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate (PubChem CID 139086548) has the molecular formula C16H24N4O10 and a molecular weight of 432.39 g/mol. Its IUPAC name is bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate.

Molecular Properties

Compound Namebis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate
PubChem CID139086548
Molecular FormulaC16H24N4O10
Molecular Weight432.39 g/mol
Exact Mass432.15
IUPAC Namebis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[NH3+]CCc1ccc(O)c(O)c1.[NH3+]CCc1ccc(O)c(O)c1
InChIInChI=1S/2C8H11NO2.2NO3/c2*9-4-3-6-1-2-7(10)8(11)5-6;2*2-1(3)4/h2*1-2,5,10-11H,3-4,9H2;;/q;;2*-1/p+2
InChIKeyDGHVNFBHMLWNIK-UHFFFAOYSA-P
XLogP-0.71
TPSA268.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 5-0.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol
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3-(3,4-dihydroxyphenyl)propanethioic S-acid
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Frequently Asked Questions

What is the IUPAC name of bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate?
The IUPAC name of bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate (CID 139086548) is bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate.
What is the SMILES notation for bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate?
The canonical SMILES for bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[NH3+]CCc1ccc(O)c(O)c1.[NH3+]CCc1ccc(O)c(O)c1.
What is the InChIKey of bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate?
The InChIKey is DGHVNFBHMLWNIK-UHFFFAOYSA-P. The full InChI is InChI=1S/2C8H11NO2.2NO3/c2*9-4-3-6-1-2-7(10)8(11)5-6;2*2-1(3)4/h2*1-2,5,10-11H,3-4,9H2;;/q;;2*-1/p+2.
What are the key properties of bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate?
bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate has a molecular weight of 432.39 g/mol, XLogP of -0.71, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,4-dihydroxyphenyl)ethylazanium) dinitrate is sourced from PubChem (CID 139086548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).