10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol

C19H20N4O8 — CID 165360384

IUPAC10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[O-][n+]1c2c(cc3c1CCCC3)CCCC2
InChIInChI=1S/C13H17NO.C6H3N3O7/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9H,1-8H2;1-2,10H
InChIKeyAKFNMMIRQNZKLO-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.19
Rot. Bonds3

About 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol

10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol (PubChem CID 165360384) has the molecular formula C19H20N4O8 and a molecular weight of 432.39 g/mol. Its IUPAC name is 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol.

Molecular Properties

Compound Name10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol
PubChem CID165360384
Molecular FormulaC19H20N4O8
Molecular Weight432.39 g/mol
Exact Mass432.13
IUPAC Name10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[O-][n+]1c2c(cc3c1CCCC3)CCCC2
InChIInChI=1S/C13H17NO.C6H3N3O7/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9H,1-8H2;1-2,10H
InChIKeyAKFNMMIRQNZKLO-UHFFFAOYSA-N
XLogP3.19
TPSA176.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol?
The IUPAC name of 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol (CID 165360384) is 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol.
What is the SMILES notation for 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol?
The canonical SMILES for 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[O-][n+]1c2c(cc3c1CCCC3)CCCC2.
What is the InChIKey of 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol?
The InChIKey is AKFNMMIRQNZKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C6H3N3O7/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h9H,1-8H2;1-2,10H.
What are the key properties of 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol?
10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol has a molecular weight of 432.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol is sourced from PubChem (CID 165360384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).