10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

C26H24NO3+ — CID 45483315

IUPAC10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3[n+](cc2cc1OC)CCc1cc(OCc2ccccc2)ccc1-3
InChIInChI=1S/C26H24NO3/c1-28-25-14-20-13-24-23-9-8-22(30-17-18-6-4-3-5-7-18)12-19(23)10-11-27(24)16-21(20)15-26(25)29-2/h3-9,12-16H,10-11,17H2,1-2H3/q+1
InChIKeyPEMJBBQAXAMQGD-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.95
Rot. Bonds5

About 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 45483315) has the molecular formula C26H24NO3+ and a molecular weight of 398.48 g/mol. Its IUPAC name is 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID45483315
Molecular FormulaC26H24NO3+
Molecular Weight398.48 g/mol
Exact Mass398.18
IUPAC Name10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3[n+](cc2cc1OC)CCc1cc(OCc2ccccc2)ccc1-3
InChIInChI=1S/C26H24NO3/c1-28-25-14-20-13-24-23-9-8-22(30-17-18-6-4-3-5-7-18)12-19(23)10-11-27(24)16-21(20)15-26(25)29-2/h3-9,12-16H,10-11,17H2,1-2H3/q+1
InChIKeyPEMJBBQAXAMQGD-UHFFFAOYSA-N
XLogP4.95
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[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 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 45483315) is 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc3[n+](cc2cc1OC)CCc1cc(OCc2ccccc2)ccc1-3.
What is the InChIKey of 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is PEMJBBQAXAMQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24NO3/c1-28-25-14-20-13-24-23-9-8-22(30-17-18-6-4-3-5-7-18)12-19(23)10-11-27(24)16-21(20)15-26(25)29-2/h3-9,12-16H,10-11,17H2,1-2H3/q+1.
What are the key properties of 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 398.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 45483315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).