bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate

C20H26N8O17 — CID 139198165

IUPACbis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
SMILESC1COCC[NH2+]1.C1COCC[NH2+]1.O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/2C6H3N3O7.2C4H9NO.H2O/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2*1-3-6-4-2-5-1;/h2*1-2,10H;2*5H,1-4H2;1H2
InChIKeyJWLLSURKHBPJAZ-UHFFFAOYSA-N
MW650.47 g/mol
LogP-2.70
Rot. Bonds6

About bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate

bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate (PubChem CID 139198165) has the molecular formula C20H26N8O17 and a molecular weight of 650.47 g/mol. Its IUPAC name is bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate.

Molecular Properties

Compound Namebis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
PubChem CID139198165
Molecular FormulaC20H26N8O17
Molecular Weight650.47 g/mol
Exact Mass650.14
IUPAC Namebis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate
SMILESC1COCC[NH2+]1.C1COCC[NH2+]1.O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/2C6H3N3O7.2C4H9NO.H2O/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2*1-3-6-4-2-5-1;/h2*1-2,10H;2*5H,1-4H2;1H2
InChIKeyJWLLSURKHBPJAZ-UHFFFAOYSA-N
XLogP-2.70
TPSA388.14 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.47
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
piperidin-1-ium-4-carboxamide;2,4,6-trinitrophenolate
CID 139061033
morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate
CID 134088419
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-8-ol;2,4,6-trinitrophenolate
CID 2752189
4-chloro-2,6-dinitrophenolate
CID 36690453

Frequently Asked Questions

What is the IUPAC name of bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate?
The IUPAC name of bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate (CID 139198165) is bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate.
What is the SMILES notation for bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate?
The canonical SMILES for bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate is C1COCC[NH2+]1.C1COCC[NH2+]1.O.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate?
The InChIKey is JWLLSURKHBPJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H3N3O7.2C4H9NO.H2O/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;2*1-3-6-4-2-5-1;/h2*1-2,10H;2*5H,1-4H2;1H2.
What are the key properties of bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate?
bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate has a molecular weight of 650.47 g/mol, XLogP of -2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(morpholin-4-ium);bis(2,4,6-trinitrophenolate);hydrate is sourced from PubChem (CID 139198165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).