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

C26H24ClNO3 — CID 45483314

IUPAC10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc3[n+](cc2cc1OC)CCc1cc(OCc2ccccc2)ccc1-3.[Cl-]
InChIInChI=1S/C26H24NO3.ClH/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;1H/q+1;/p-1
InChIKeyOMFKBQDCHKXSKP-UHFFFAOYSA-M
MW433.94 g/mol
LogP1.95
Rot. Bonds5

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

10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 45483314) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID45483314
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc3[n+](cc2cc1OC)CCc1cc(OCc2ccccc2)ccc1-3.[Cl-]
InChIInChI=1S/C26H24NO3.ClH/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;1H/q+1;/p-1
InChIKeyOMFKBQDCHKXSKP-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 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 45483314) is 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is COc1cc2cc3[n+](cc2cc1OC)CCc1cc(OCc2ccccc2)ccc1-3.[Cl-].
What is the InChIKey of 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is OMFKBQDCHKXSKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24NO3.ClH/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;1H/q+1;/p-1.
What are the key properties of 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
10,11-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 10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 45483314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).