(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate

C26H27NO5S — CID 58033336

IUPAC(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
SMILESCCOc1ccc2c(c1)CCN1Cc3c(ccc(OC)c3OS(=O)(=O)c3ccccc3)CC21
InChIInChI=1S/C26H27NO5S/c1-3-31-20-10-11-22-19(15-20)13-14-27-17-23-18(16-24(22)27)9-12-25(30-2)26(23)32-33(28,29)21-7-5-4-6-8-21/h4-12,15,24H,3,13-14,16-17H2,1-2H3
InChIKeyIBQZPPUCNGLOAB-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.52
Rot. Bonds6

About (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate

(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate (PubChem CID 58033336) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate.

Molecular Properties

Compound Name(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
PubChem CID58033336
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
SMILESCCOc1ccc2c(c1)CCN1Cc3c(ccc(OC)c3OS(=O)(=O)c3ccccc3)CC21
InChIInChI=1S/C26H27NO5S/c1-3-31-20-10-11-22-19(15-20)13-14-27-17-23-18(16-24(22)27)9-12-25(30-2)26(23)32-33(28,29)21-7-5-4-6-8-21/h4-12,15,24H,3,13-14,16-17H2,1-2H3
InChIKeyIBQZPPUCNGLOAB-UHFFFAOYSA-N
XLogP4.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The IUPAC name of (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate (CID 58033336) is (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate.
What is the SMILES notation for (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The canonical SMILES for (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate is CCOc1ccc2c(c1)CCN1Cc3c(ccc(OC)c3OS(=O)(=O)c3ccccc3)CC21.
What is the InChIKey of (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The InChIKey is IBQZPPUCNGLOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-3-31-20-10-11-22-19(15-20)13-14-27-17-23-18(16-24(22)27)9-12-25(30-2)26(23)32-33(28,29)21-7-5-4-6-8-21/h4-12,15,24H,3,13-14,16-17H2,1-2H3.
What are the key properties of (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
(3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate has a molecular weight of 465.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate is sourced from PubChem (CID 58033336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).