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

C24H23N2O4+ — CID 11812872

IUPAC6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=[N+](Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C24H23N2O4/c1-29-22-14-19-12-13-25(16-17-8-10-20(11-9-17)26(27)28)24(18-6-4-3-5-7-18)21(19)15-23(22)30-2/h3-11,14-15H,12-13,16H2,1-2H3/q+1
InChIKeyPPRQMDPFYLAAJD-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.22
Rot. Bonds6

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

6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 11812872) has the molecular formula C24H23N2O4+ and a molecular weight of 403.46 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
PubChem CID11812872
Molecular FormulaC24H23N2O4+
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=[N+](Cc1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C24H23N2O4/c1-29-22-14-19-12-13-25(16-17-8-10-20(11-9-17)26(27)28)24(18-6-4-3-5-7-18)21(19)15-23(22)30-2/h3-11,14-15H,12-13,16H2,1-2H3/q+1
InChIKeyPPRQMDPFYLAAJD-UHFFFAOYSA-N
XLogP4.22
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.22
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-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium (CID 11812872) is 6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium is COc1cc2c(cc1OC)C(c1ccccc1)=[N+](Cc1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is PPRQMDPFYLAAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O4/c1-29-22-14-19-12-13-25(16-17-8-10-20(11-9-17)26(27)28)24(18-6-4-3-5-7-18)21(19)15-23(22)30-2/h3-11,14-15H,12-13,16H2,1-2H3/q+1.
What are the key properties of 6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium?
6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 403.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 11812872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).