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

C23H26NO5+ — CID 166038549

IUPAC3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol
SMILESCOc1cc2c(cc1OCCCO)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIInChI=1S/C23H26NO5/c1-26-20-6-5-15-11-19-17-13-22(29-10-4-9-25)21(27-2)12-16(17)7-8-24(19)14-18(15)23(20)28-3/h5-6,11-14,25H,4,7-10H2,1-3H3/q+1
InChIKeyYSNJZPFEFKLYAI-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.14
Rot. Bonds7

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

3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol (PubChem CID 166038549) has the molecular formula C23H26NO5+ and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol.

Molecular Properties

Compound Name3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol
PubChem CID166038549
Molecular FormulaC23H26NO5+
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol
SMILESCOc1cc2c(cc1OCCCO)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIInChI=1S/C23H26NO5/c1-26-20-6-5-15-11-19-17-13-22(29-10-4-9-25)21(27-2)12-16(17)7-8-24(19)14-18(15)23(20)28-3/h5-6,11-14,25H,4,7-10H2,1-3H3/q+1
InChIKeyYSNJZPFEFKLYAI-UHFFFAOYSA-N
XLogP3.14
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol?
The IUPAC name of 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol (CID 166038549) is 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol.
What is the SMILES notation for 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol?
The canonical SMILES for 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol is COc1cc2c(cc1OCCCO)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.
What is the InChIKey of 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol?
The InChIKey is YSNJZPFEFKLYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO5/c1-26-20-6-5-15-11-19-17-13-22(29-10-4-9-25)21(27-2)12-16(17)7-8-24(19)14-18(15)23(20)28-3/h5-6,11-14,25H,4,7-10H2,1-3H3/q+1.
What are the key properties of 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol?
3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol has a molecular weight of 396.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol is sourced from PubChem (CID 166038549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).