2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride

C21H23ClNO4+ — CID 19353577

IUPAC2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.Cl
InChIInChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;
InChIKeyRLQYRXCUPVKSAW-UHFFFAOYSA-N
MW388.87 g/mol
LogP3.81
Rot. Bonds4

About 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride

2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride (PubChem CID 19353577) has the molecular formula C21H23ClNO4+ and a molecular weight of 388.87 g/mol. Its IUPAC name is 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride.

Molecular Properties

Compound Name2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride
PubChem CID19353577
Molecular FormulaC21H23ClNO4+
Molecular Weight388.87 g/mol
Exact Mass388.13
IUPAC Name2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.Cl
InChIInChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;
InChIKeyRLQYRXCUPVKSAW-UHFFFAOYSA-N
XLogP3.81
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.81
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 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride?
The IUPAC name of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride (CID 19353577) is 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride.
What is the SMILES notation for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride?
The canonical SMILES for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride is COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.Cl.
What is the InChIKey of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride?
The InChIKey is RLQYRXCUPVKSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;.
What are the key properties of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride?
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride has a molecular weight of 388.87 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride is sourced from PubChem (CID 19353577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).