6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium

C18H19N2O4+ — CID 11048705

IUPAC6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=[N+](C)CC2
InChIInChI=1S/C18H19N2O4/c1-19-9-8-13-10-16(23-2)17(24-3)11-15(13)18(19)12-4-6-14(7-5-12)20(21)22/h4-7,10-11H,8-9H2,1-3H3/q+1
InChIKeyREAABYZSLYYYDQ-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.65
Rot. Bonds4

About 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium

6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium (PubChem CID 11048705) has the molecular formula C18H19N2O4+ and a molecular weight of 327.36 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium
PubChem CID11048705
Molecular FormulaC18H19N2O4+
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=[N+](C)CC2
InChIInChI=1S/C18H19N2O4/c1-19-9-8-13-10-16(23-2)17(24-3)11-15(13)18(19)12-4-6-14(7-5-12)20(21)22/h4-7,10-11H,8-9H2,1-3H3/q+1
InChIKeyREAABYZSLYYYDQ-UHFFFAOYSA-N
XLogP2.65
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
CID 11812872
(2R)-6,7-dimethoxy-2-(4-nitrophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 99770218
(E)-5,6-dimethoxy-N-[(4-nitrophenyl)methoxy]-2,3-dihydroinden-1-imine
CID 87138614
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)isochromenylium
CID 14502433
(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 69275219
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
2-methoxy-4-nitrobenzenethiol
CID 22148741
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
CID 11995052

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium (CID 11048705) is 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=[N+](C)CC2.
What is the InChIKey of 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium?
The InChIKey is REAABYZSLYYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O4/c1-19-9-8-13-10-16(23-2)17(24-3)11-15(13)18(19)12-4-6-14(7-5-12)20(21)22/h4-7,10-11H,8-9H2,1-3H3/q+1.
What are the key properties of 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium?
6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium has a molecular weight of 327.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-1-(4-nitrophenyl)-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 11048705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).