3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium

C25H21N2O+ — CID 66602709

IUPAC3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc[n+]3cc4cc(C)c(C)cc4cc3c2cc1-c1ccncc1
InChIInChI=1S/C25H21N2O/c1-16-10-20-12-24-22-14-23(18-4-7-26-8-5-18)25(28-3)13-19(22)6-9-27(24)15-21(20)11-17(16)2/h4-15H,1-3H3/q+1
InChIKeyXWAGRYOUJVTEHA-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.42
Rot. Bonds2

About 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium

3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 66602709) has the molecular formula C25H21N2O+ and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID66602709
Molecular FormulaC25H21N2O+
Molecular Weight365.46 g/mol
Exact Mass365.16
IUPAC Name3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc[n+]3cc4cc(C)c(C)cc4cc3c2cc1-c1ccncc1
InChIInChI=1S/C25H21N2O/c1-16-10-20-12-24-22-14-23(18-4-7-26-8-5-18)25(28-3)13-19(22)6-9-27(24)15-21(20)11-17(16)2/h4-15H,1-3H3/q+1
InChIKeyXWAGRYOUJVTEHA-UHFFFAOYSA-N
XLogP5.42
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium (CID 66602709) is 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc[n+]3cc4cc(C)c(C)cc4cc3c2cc1-c1ccncc1.
What is the InChIKey of 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is XWAGRYOUJVTEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O/c1-16-10-20-12-24-22-14-23(18-4-7-26-8-5-18)25(28-3)13-19(22)6-9-27(24)15-21(20)11-17(16)2/h4-15H,1-3H3/q+1.
What are the key properties of 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium?
3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 365.46 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-10,11-dimethyl-2-pyridin-4-ylisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 66602709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).