(2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride

C27H24ClNO5 — CID 15061334

IUPAC(2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC(=O)c4ccccc4)c3c[n+]1CC2.[Cl-]
InChIInChI=1S/C27H24NO5.ClH/c1-30-23-10-9-18-13-22-20-15-25(32-3)24(31-2)14-19(20)11-12-28(22)16-21(18)26(23)33-27(29)17-7-5-4-6-8-17;/h4-10,13-16H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyXSQDDKLGPSBMTR-UHFFFAOYSA-M
MW477.94 g/mol
LogP1.60
Rot. Bonds5

About (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride

(2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride (PubChem CID 15061334) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride.

Molecular Properties

Compound Name(2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride
PubChem CID15061334
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC(=O)c4ccccc4)c3c[n+]1CC2.[Cl-]
InChIInChI=1S/C27H24NO5.ClH/c1-30-23-10-9-18-13-22-20-15-25(32-3)24(31-2)14-19(20)11-12-28(22)16-21(18)26(23)33-27(29)17-7-5-4-6-8-17;/h4-10,13-16H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyXSQDDKLGPSBMTR-UHFFFAOYSA-M
XLogP1.60
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride 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 (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride?
The IUPAC name of (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride (CID 15061334) is (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride.
What is the SMILES notation for (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride?
The canonical SMILES for (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride is COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC(=O)c4ccccc4)c3c[n+]1CC2.[Cl-].
What is the InChIKey of (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride?
The InChIKey is XSQDDKLGPSBMTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24NO5.ClH/c1-30-23-10-9-18-13-22-20-15-25(32-3)24(31-2)14-19(20)11-12-28(22)16-21(18)26(23)33-27(29)17-7-5-4-6-8-17;/h4-10,13-16H,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride?
(2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride has a molecular weight of 477.94 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) benzoate chloride is sourced from PubChem (CID 15061334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).