(13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate

C20H21NO4 — CID 163189277

IUPAC(13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3ccc([O-])c(OC)c3C=[N+]1CC2
InChIInChI=1S/C20H21NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-11,16H,6-8H2,1-3H3/t16-/m0/s1
InChIKeyQNOSFYBUFNXOFH-INIZCTEOSA-N
MW339.39 g/mol
LogP2.07
Rot. Bonds3

About (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate

(13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate (PubChem CID 163189277) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate.

Molecular Properties

Compound Name(13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate
PubChem CID163189277
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3ccc([O-])c(OC)c3C=[N+]1CC2
InChIInChI=1S/C20H21NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-11,16H,6-8H2,1-3H3/t16-/m0/s1
InChIKeyQNOSFYBUFNXOFH-INIZCTEOSA-N
XLogP2.07
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.07
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 (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate?
The IUPAC name of (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate (CID 163189277) is (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate.
What is the SMILES notation for (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate?
The canonical SMILES for (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate is COc1cc2c(cc1OC)[C@@H]1Cc3ccc([O-])c(OC)c3C=[N+]1CC2.
What is the InChIKey of (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate?
The InChIKey is QNOSFYBUFNXOFH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-11,16H,6-8H2,1-3H3/t16-/m0/s1.
What are the key properties of (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate?
(13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate has a molecular weight of 339.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-olate is sourced from PubChem (CID 163189277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).