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

C27H26ClNO4 — CID 45483294

IUPAC3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2c(cc1OCc1ccccc1)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIInChI=1S/C27H26NO4.ClH/c1-29-24-10-9-19-13-23-21-15-26(32-17-18-7-5-4-6-8-18)25(30-2)14-20(21)11-12-28(23)16-22(19)27(24)31-3;/h4-10,13-16H,11-12,17H2,1-3H3;1H/q+1;/p-1
InChIKeyHGSXEBROMAPRSF-UHFFFAOYSA-M
MW463.96 g/mol
LogP1.96
Rot. Bonds6

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

3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 45483294) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID45483294
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2c(cc1OCc1ccccc1)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-]
InChIInChI=1S/C27H26NO4.ClH/c1-29-24-10-9-19-13-23-21-15-26(32-17-18-7-5-4-6-8-18)25(30-2)14-20(21)11-12-28(23)16-22(19)27(24)31-3;/h4-10,13-16H,11-12,17H2,1-3H3;1H/q+1;/p-1
InChIKeyHGSXEBROMAPRSF-UHFFFAOYSA-M
XLogP1.96
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 45483294) is 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is COc1cc2c(cc1OCc1ccccc1)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-].
What is the InChIKey of 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is HGSXEBROMAPRSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26NO4.ClH/c1-29-24-10-9-19-13-23-21-15-26(32-17-18-7-5-4-6-8-18)25(30-2)14-20(21)11-12-28(23)16-22(19)27(24)31-3;/h4-10,13-16H,11-12,17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride has a molecular weight of 463.96 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,10-trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 45483294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).