2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium

C34H30NO4+ — CID 71456824

IUPAC2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc[n+]3c(C)c4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC
InChIInChI=1S/C34H30NO4/c1-21-26-19-32(38-4)34(39-5)33(24-13-11-23(12-14-24)22-9-7-6-8-10-22)28(26)18-29-27-20-31(37-3)30(36-2)17-25(27)15-16-35(21)29/h6-20H,1-5H3/q+1
InChIKeyYVSMMLBCZIVTSL-UHFFFAOYSA-N
MW516.62 g/mol
LogP7.41
Rot. Bonds6

About 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium

2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 71456824) has the molecular formula C34H30NO4+ and a molecular weight of 516.62 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID71456824
Molecular FormulaC34H30NO4+
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Name2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc[n+]3c(C)c4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC
InChIInChI=1S/C34H30NO4/c1-21-26-19-32(38-4)34(39-5)33(24-13-11-23(12-14-24)22-9-7-6-8-10-22)28(26)18-29-27-20-31(37-3)30(36-2)17-25(27)15-16-35(21)29/h6-20H,1-5H3/q+1
InChIKeyYVSMMLBCZIVTSL-UHFFFAOYSA-N
XLogP7.41
TPSA41.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium 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 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium (CID 71456824) is 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC.
What is the InChIKey of 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is YVSMMLBCZIVTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30NO4/c1-21-26-19-32(38-4)34(39-5)33(24-13-11-23(12-14-24)22-9-7-6-8-10-22)28(26)18-29-27-20-31(37-3)30(36-2)17-25(27)15-16-35(21)29/h6-20H,1-5H3/q+1.
What are the key properties of 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium?
2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 516.62 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 71456824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).