3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium

C32H28NO4+ — CID 71460508

IUPAC3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(-c5cccc6ccccc56)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C32H28NO4/c1-19-25-18-30(35-3)29(34-2)16-21(25)15-28-26-17-27(23-12-8-10-20-9-6-7-11-22(20)23)32(37-5)31(36-4)24(26)13-14-33(19)28/h6-18H,1-5H3/q+1
InChIKeyZKZHXIZYXIJJPO-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.89
Rot. Bonds5

About 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium

3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 71460508) has the molecular formula C32H28NO4+ and a molecular weight of 490.58 g/mol. Its IUPAC name is 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID71460508
Molecular FormulaC32H28NO4+
Molecular Weight490.58 g/mol
Exact Mass490.20
IUPAC Name3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(-c5cccc6ccccc56)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C32H28NO4/c1-19-25-18-30(35-3)29(34-2)16-21(25)15-28-26-17-27(23-12-8-10-20-9-6-7-11-22(20)23)32(37-5)31(36-4)24(26)13-14-33(19)28/h6-18H,1-5H3/q+1
InChIKeyZKZHXIZYXIJJPO-UHFFFAOYSA-N
XLogP6.89
TPSA41.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.89
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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Related Compounds

acetyl sulfate;3,4,10,11-tetramethoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium
CID 71462213
[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol
CID 66602729
3,4,10,11-tetramethoxy-2-(4-phenylphenyl)-8-propan-2-ylisoquinolino[2,1-b]isoquinolin-7-ium
CID 71455031
2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
CID 70267784
2,3,10,11-tetramethoxy-8-methyl-12-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
CID 71456824
1-[2-(2-methoxyphenyl)phenyl]naphthalene
CID 175027379
3,9,10,11-tetramethoxy-8-methyl-2-(4-phenylphenyl)isoquinolino[2,1-b]isoquinolin-7-ium
CID 66618857
3-methoxy-4-naphthalen-1-ylfuran
CID 90731593
1-(3-bromo-2-methoxy-5-methylphenyl)naphthalene
CID 70824609
1-(2,4,6-trimethoxyphenyl)naphthalene
CID 71363627
(6-ethoxy-7-methoxynaphthalen-1-yl)methanol;hydrochloride
CID 172703770
9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide
CID 53343548

Frequently Asked Questions

What is the IUPAC name of 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium (CID 71460508) is 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc3c4cc(-c5cccc6ccccc56)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC.
What is the InChIKey of 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is ZKZHXIZYXIJJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NO4/c1-19-25-18-30(35-3)29(34-2)16-21(25)15-28-26-17-27(23-12-8-10-20-9-6-7-11-22(20)23)32(37-5)31(36-4)24(26)13-14-33(19)28/h6-18H,1-5H3/q+1.
What are the key properties of 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium?
3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 490.58 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,10,11-tetramethoxy-8-methyl-2-naphthalen-1-ylisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 71460508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).