9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium

C85H70N5+5 — CID 158126024

IUPAC9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium
SMILESCc1cc(C)c2c(c1)-c1c3ccccc3cc[n+]1C2.Cc1cc(C)c2c(c1)-c1ccc3ccccc3[n+]1C2.Cc1ccc2c(c1)-c1ccc3ccccc3[n+]1C2.c1ccc2c(c1)C[n+]1c-2ccc2ccccc21.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2
InChIInChI=1S/2C18H16N.C17H14N.2C16H12N/c1-12-9-13(2)16-11-19-17-6-4-3-5-14(17)7-8-18(19)15(16)10-12;1-12-9-13(2)17-11-19-8-7-14-5-3-4-6-15(14)18(19)16(17)10-12;1-12-6-7-14-11-18-16-5-3-2-4-13(16)8-9-17(18)15(14)10-12;1-3-7-14-13(6-1)11-17-15-8-4-2-5-12(15)9-10-16(14)17;1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17/h2*3-10H,11H2,1-2H3;2-10H,11H2,1H3;2*1-10H,11H2/q5*+1
InChIKeyPWFOCBGCYATPRW-UHFFFAOYSA-N
MW1161.53 g/mol
LogP17.32
Rot. Bonds

About 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium

9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium (PubChem CID 158126024) has the molecular formula C85H70N5+5 and a molecular weight of 1161.53 g/mol. Its IUPAC name is 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium.

Molecular Properties

Compound Name9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium
PubChem CID158126024
Molecular FormulaC85H70N5+5
Molecular Weight1161.53 g/mol
Exact Mass1160.56
IUPAC Name9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium
SMILESCc1cc(C)c2c(c1)-c1c3ccccc3cc[n+]1C2.Cc1cc(C)c2c(c1)-c1ccc3ccccc3[n+]1C2.Cc1ccc2c(c1)-c1ccc3ccccc3[n+]1C2.c1ccc2c(c1)C[n+]1c-2ccc2ccccc21.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2
InChIInChI=1S/2C18H16N.C17H14N.2C16H12N/c1-12-9-13(2)16-11-19-17-6-4-3-5-14(17)7-8-18(19)15(16)10-12;1-12-9-13(2)17-11-19-8-7-14-5-3-4-6-15(14)18(19)16(17)10-12;1-12-6-7-14-11-18-16-5-3-2-4-13(16)8-9-17(18)15(14)10-12;1-3-7-14-13(6-1)11-17-15-8-4-2-5-12(15)9-10-16(14)17;1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17/h2*3-10H,11H2,1-2H3;2-10H,11H2,1H3;2*1-10H,11H2/q5*+1
InChIKeyPWFOCBGCYATPRW-UHFFFAOYSA-N
XLogP17.32
TPSA19.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.53
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium?
The IUPAC name of 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium (CID 158126024) is 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium.
What is the SMILES notation for 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium?
The canonical SMILES for 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium is Cc1cc(C)c2c(c1)-c1c3ccccc3cc[n+]1C2.Cc1cc(C)c2c(c1)-c1ccc3ccccc3[n+]1C2.Cc1ccc2c(c1)-c1ccc3ccccc3[n+]1C2.c1ccc2c(c1)C[n+]1c-2ccc2ccccc21.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2.
What is the InChIKey of 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium?
The InChIKey is PWFOCBGCYATPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N.C17H14N.2C16H12N/c1-12-9-13(2)16-11-19-17-6-4-3-5-14(17)7-8-18(19)15(16)10-12;1-12-9-13(2)17-11-19-8-7-14-5-3-4-6-15(14)18(19)16(17)10-12;1-12-6-7-14-11-18-16-5-3-2-4-13(16)8-9-17(18)15(14)10-12;1-3-7-14-13(6-1)11-17-15-8-4-2-5-12(15)9-10-16(14)17;1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17/h2*3-10H,11H2,1-2H3;2-10H,11H2,1H3;2*1-10H,11H2/q5*+1.
What are the key properties of 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium?
9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium has a molecular weight of 1161.53 g/mol, XLogP of 17.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-dimethyl-8H-isoindolo[1,2-a]isoquinolin-7-ium;8,10-dimethyl-11H-isoindolo[2,1-a]quinolin-12-ium;8H-isoindolo[1,2-a]isoquinolin-7-ium;11H-isoindolo[2,1-a]quinolin-12-ium;8-methyl-11H-isoindolo[2,1-a]quinolin-12-ium is sourced from PubChem (CID 158126024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).