6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride

C18H17ClN2O4 — CID 68730231

IUPAC6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc(-c3cccc([N+](=O)[O-])c3)[n+](C)cc2cc1OC.[Cl-]
InChIInChI=1S/C18H17N2O4.ClH/c1-19-11-14-10-18(24-3)17(23-2)9-13(14)8-16(19)12-5-4-6-15(7-12)20(21)22;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyBUIXQZQFOLUYBN-UHFFFAOYSA-M
MW360.80 g/mol
LogP0.26
Rot. Bonds4

About 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride

6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride (PubChem CID 68730231) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride
PubChem CID68730231
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc(-c3cccc([N+](=O)[O-])c3)[n+](C)cc2cc1OC.[Cl-]
InChIInChI=1S/C18H17N2O4.ClH/c1-19-11-14-10-18(24-3)17(23-2)9-13(14)8-16(19)12-5-4-6-15(7-12)20(21)22;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyBUIXQZQFOLUYBN-UHFFFAOYSA-M
XLogP0.26
TPSA65.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 50.26
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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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride?
The IUPAC name of 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride (CID 68730231) is 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride?
The canonical SMILES for 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride is COc1cc2cc(-c3cccc([N+](=O)[O-])c3)[n+](C)cc2cc1OC.[Cl-].
What is the InChIKey of 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride?
The InChIKey is BUIXQZQFOLUYBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2O4.ClH/c1-19-11-14-10-18(24-3)17(23-2)9-13(14)8-16(19)12-5-4-6-15(7-12)20(21)22;/h4-11H,1-3H3;1H/q+1;/p-1.
What are the key properties of 6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride?
6,7-dimethoxy-2-methyl-3-(3-nitrophenyl)isoquinolin-2-ium chloride has a molecular weight of 360.80 g/mol, XLogP of 0.26, 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-3-(3-nitrophenyl)isoquinolin-2-ium chloride is sourced from PubChem (CID 68730231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).