3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium

C34H30NO4+ — CID 66618857

IUPAC3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc[n+]3c(C)c4c(OC)c(OC)c(OC)cc4cc3c2cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H30NO4/c1-21-32-26(19-31(37-3)33(38-4)34(32)39-5)17-29-27-20-28(30(36-2)18-25(27)15-16-35(21)29)24-13-11-23(12-14-24)22-9-7-6-8-10-22/h6-20H,1-5H3/q+1
InChIKeyJUEYBQAAWWIREZ-UHFFFAOYSA-N
MW516.62 g/mol
LogP7.41
Rot. Bonds6

About 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium

3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 66618857) has the molecular formula C34H30NO4+ and a molecular weight of 516.62 g/mol. Its IUPAC name is 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID66618857
Molecular FormulaC34H30NO4+
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Name3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc[n+]3c(C)c4c(OC)c(OC)c(OC)cc4cc3c2cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H30NO4/c1-21-32-26(19-31(37-3)33(38-4)34(32)39-5)17-29-27-20-28(30(36-2)18-25(27)15-16-35(21)29)24-13-11-23(12-14-24)22-9-7-6-8-10-22/h6-20H,1-5H3/q+1
InChIKeyJUEYBQAAWWIREZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium (CID 66618857) is 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc[n+]3c(C)c4c(OC)c(OC)c(OC)cc4cc3c2cc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is JUEYBQAAWWIREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30NO4/c1-21-32-26(19-31(37-3)33(38-4)34(32)39-5)17-29-27-20-28(30(36-2)18-25(27)15-16-35(21)29)24-13-11-23(12-14-24)22-9-7-6-8-10-22/h6-20H,1-5H3/q+1.
What are the key properties of 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium?
3,9,10,11-tetramethoxy-8-methyl-2-(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 3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 66618857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).