6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol

C20H22N4O9 — CID 16638153

IUPAC6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
SMILESCCCC1=NCCc2cc(OC)c(OC)cc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO2.C6H3N3O7/c1-4-5-12-11-9-14(17-3)13(16-2)8-10(11)6-7-15-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h8-9H,4-7H2,1-3H3;1-2,10H
InChIKeyQUCWGPYPYLNZBG-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.97
Rot. Bonds7

About 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol

6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol (PubChem CID 16638153) has the molecular formula C20H22N4O9 and a molecular weight of 462.42 g/mol. Its IUPAC name is 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
PubChem CID16638153
Molecular FormulaC20H22N4O9
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol
SMILESCCCC1=NCCc2cc(OC)c(OC)cc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO2.C6H3N3O7/c1-4-5-12-11-9-14(17-3)13(16-2)8-10(11)6-7-15-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h8-9H,4-7H2,1-3H3;1-2,10H
InChIKeyQUCWGPYPYLNZBG-UHFFFAOYSA-N
XLogP3.97
TPSA180.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Mls003170941
CID 334194
6,7-Dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
CID 872545
Isoquinoline, 3,4-dihydro-1-[2-nitrobenzyl]-6,7-dimethoxy-
CID 271293
6,7-Dimethoxy-1-(4-nitrophenyl)-3,4-dihydroisoquinoline
CID 2797014
1-[(4,5-Dimethoxy-2-nitrophenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 271386
6-Benzyloxy-7-methoxy-3,4-dihydro-isoquinoline, picrate
CID 45047898
6,7-Dimethoxy-1-(4-nitrobenzyl)-3,4-dihydroisoquinoline
CID 270611
6,7-Dimethoxy-1-(5-methoxy-2-nitrophenyl)-3,4-dihydroisoquinoline
CID 134869365
3-hydroxy-4-methoxy-N,N,N-trimethyl-benzeneethanaminium picrate
CID 129817781
1,2-Dimethoxynaphthalene;2,4,6-trinitrophenol
CID 299256
N-[4-(2,4-dinitrophenoxy)-3-methoxybenzylidene]-3-nitroaniline
CID 5185694
6,7-Dimethoxy-1-(4-nitrophenyl)-2-oxido-3,4-dihydroisoquinolin-2-ium
CID 85725901

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol?
The IUPAC name of 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol (CID 16638153) is 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol.
What is the SMILES notation for 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol?
The canonical SMILES for 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol is CCCC1=NCCc2cc(OC)c(OC)cc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol?
The InChIKey is QUCWGPYPYLNZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C6H3N3O7/c1-4-5-12-11-9-14(17-3)13(16-2)8-10(11)6-7-15-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h8-9H,4-7H2,1-3H3;1-2,10H.
What are the key properties of 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol?
6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol has a molecular weight of 462.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-propyl-3,4-dihydroisoquinoline;2,4,6-trinitrophenol is sourced from PubChem (CID 16638153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).