2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide

C28H28BrNO4 — CID 166176983

IUPAC2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4cccc(C)c4)c3c[n+]1CC2.[Br-]
InChIInChI=1S/C28H28NO4.BrH/c1-18-6-5-7-19(12-18)17-33-28-23-16-29-11-10-21-14-26(31-3)27(32-4)15-22(21)24(29)13-20(23)8-9-25(28)30-2;/h5-9,12-16H,10-11,17H2,1-4H3;1H/q+1;/p-1
InChIKeyZJDFWYFAYRTEHX-UHFFFAOYSA-M
MW522.44 g/mol
LogP2.27
Rot. Bonds6

About 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide

2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide (PubChem CID 166176983) has the molecular formula C28H28BrNO4 and a molecular weight of 522.44 g/mol. Its IUPAC name is 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide.

Molecular Properties

Compound Name2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
PubChem CID166176983
Molecular FormulaC28H28BrNO4
Molecular Weight522.44 g/mol
Exact Mass521.12
IUPAC Name2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4cccc(C)c4)c3c[n+]1CC2.[Br-]
InChIInChI=1S/C28H28NO4.BrH/c1-18-6-5-7-19(12-18)17-33-28-23-16-29-11-10-21-14-26(31-3)27(32-4)15-22(21)24(29)13-20(23)8-9-25(28)30-2;/h5-9,12-16H,10-11,17H2,1-4H3;1H/q+1;/p-1
InChIKeyZJDFWYFAYRTEHX-UHFFFAOYSA-M
XLogP2.27
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide?
The IUPAC name of 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide (CID 166176983) is 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide.
What is the SMILES notation for 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide?
The canonical SMILES for 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide is COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCc4cccc(C)c4)c3c[n+]1CC2.[Br-].
What is the InChIKey of 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide?
The InChIKey is ZJDFWYFAYRTEHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28NO4.BrH/c1-18-6-5-7-19(12-18)17-33-28-23-16-29-11-10-21-14-26(31-3)27(32-4)15-22(21)24(29)13-20(23)8-9-25(28)30-2;/h5-9,12-16H,10-11,17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide?
2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide has a molecular weight of 522.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10-trimethoxy-9-[(3-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide is sourced from PubChem (CID 166176983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).