1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)

C24H22N8O14 — CID 2749372

IUPAC1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)
SMILESO=[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.c1c2c(cc3c1CCCN3)NCCC2
InChIInChI=1S/C12H16N2.2C6H3N3O7/c1-3-9-7-10-4-2-6-14-12(10)8-11(9)13-5-1;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,13-14H,1-6H2;2*1-2,10H
InChIKeyUSJLWDVLHPECHL-UHFFFAOYSA-N
MW646.48 g/mol
LogP4.64
Rot. Bonds6

About 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)

1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol) (PubChem CID 2749372) has the molecular formula C24H22N8O14 and a molecular weight of 646.48 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol).

Molecular Properties

Compound Name1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)
PubChem CID2749372
Molecular FormulaC24H22N8O14
Molecular Weight646.48 g/mol
Exact Mass646.13
IUPAC Name1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)
SMILESO=[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.c1c2c(cc3c1CCCN3)NCCC2
InChIInChI=1S/C12H16N2.2C6H3N3O7/c1-3-9-7-10-4-2-6-14-12(10)8-11(9)13-5-1;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,13-14H,1-6H2;2*1-2,10H
InChIKeyUSJLWDVLHPECHL-UHFFFAOYSA-N
XLogP4.64
TPSA323.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.48
LogP ≤ 54.64
H-Bond Donors ≤ 54
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'}

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Related Compounds

5,7-dinitro-1,2,3,4-tetrahydroquinoline
CID 129353947
6-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 59442001
10-oxido-1,2,3,4,5,6,7,8-octahydroacridin-10-ium;2,4,6-trinitrophenol
CID 165360384
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)?
The IUPAC name of 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol) (CID 2749372) is 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol).
What is the SMILES notation for 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)?
The canonical SMILES for 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol) is 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.c1c2c(cc3c1CCCN3)NCCC2.
What is the InChIKey of 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)?
The InChIKey is USJLWDVLHPECHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.2C6H3N3O7/c1-3-9-7-10-4-2-6-14-12(10)8-11(9)13-5-1;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-8,13-14H,1-6H2;2*1-2,10H.
What are the key properties of 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol)?
1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol) has a molecular weight of 646.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,8,9-octahydropyrido[3,2-g]quinoline;bis(2,4,6-trinitrophenol) is sourced from PubChem (CID 2749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).