9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

C26H24ClNO3 — CID 45483289

IUPAC9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc(OCc2ccccc2)ccc1-3.[Cl-]
InChIInChI=1S/C26H24NO3.ClH/c1-28-25-11-8-19-15-24-22-10-9-21(30-17-18-6-4-3-5-7-18)14-20(22)12-13-27(24)16-23(19)26(25)29-2;/h3-11,14-16H,12-13,17H2,1-2H3;1H/q+1;/p-1
InChIKeyBTDZERQUXKUWMX-UHFFFAOYSA-M
MW433.94 g/mol
LogP1.95
Rot. Bonds5

About 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 45483289) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID45483289
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc(OCc2ccccc2)ccc1-3.[Cl-]
InChIInChI=1S/C26H24NO3.ClH/c1-28-25-11-8-19-15-24-22-10-9-21(30-17-18-6-4-3-5-7-18)14-20(22)12-13-27(24)16-23(19)26(25)29-2;/h3-11,14-16H,12-13,17H2,1-2H3;1H/q+1;/p-1
InChIKeyBTDZERQUXKUWMX-UHFFFAOYSA-M
XLogP1.95
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 45483289) is 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is COc1ccc2cc3[n+](cc2c1OC)CCc1cc(OCc2ccccc2)ccc1-3.[Cl-].
What is the InChIKey of 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is BTDZERQUXKUWMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24NO3.ClH/c1-28-25-11-8-19-15-24-22-10-9-21(30-17-18-6-4-3-5-7-18)14-20(22)12-13-27(24)16-23(19)26(25)29-2;/h3-11,14-16H,12-13,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride has a molecular weight of 433.94 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 45483289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).