3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol

C19H16NO2+ — CID 21417500

IUPAC3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
SMILESCOc1ccc2c(cc[n+]3cc4c(O)ccc(C)c4cc23)c1
InChIInChI=1S/C19H15NO2/c1-12-3-6-19(21)17-11-20-8-7-13-9-14(22-2)4-5-15(13)18(20)10-16(12)17/h3-11H,1-2H3/p+1
InChIKeySSAIRYGFULQEHN-UHFFFAOYSA-O
MW290.34 g/mol
LogP3.75
Rot. Bonds1

About 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol

3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol (PubChem CID 21417500) has the molecular formula C19H16NO2+ and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol.

Molecular Properties

Compound Name3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
PubChem CID21417500
Molecular FormulaC19H16NO2+
Molecular Weight290.34 g/mol
Exact Mass290.12
IUPAC Name3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
SMILESCOc1ccc2c(cc[n+]3cc4c(O)ccc(C)c4cc23)c1
InChIInChI=1S/C19H15NO2/c1-12-3-6-19(21)17-11-20-8-7-13-9-14(22-2)4-5-15(13)18(20)10-16(12)17/h3-11H,1-2H3/p+1
InChIKeySSAIRYGFULQEHN-UHFFFAOYSA-O
XLogP3.75
TPSA33.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol with MolForge

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Related Compounds

2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,12-diol bromide
CID 21417543
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
2-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol bromide
CID 21417696
1,2,3-trimethoxy-11,12-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417585
2,3,10-trimethoxy-11-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
CID 21417492
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
1-(2-hydroxy-6-methoxynaphthalen-1-yl)ethanone
CID 13085663
7-methoxy-3-methylnaphthalen-1-ol
CID 14832999
6-methoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]naphthalen-2-ol
CID 71406120
6-methoxy-1-piperidin-1-ylnaphthalen-2-ol
CID 141446934
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
2,3-dimethoxy-4-methylphenol;propane
CID 143012581

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The IUPAC name of 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol (CID 21417500) is 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol.
What is the SMILES notation for 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The canonical SMILES for 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol is COc1ccc2c(cc[n+]3cc4c(O)ccc(C)c4cc23)c1.
What is the InChIKey of 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
The InChIKey is SSAIRYGFULQEHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15NO2/c1-12-3-6-19(21)17-11-20-8-7-13-9-14(22-2)4-5-15(13)18(20)10-16(12)17/h3-11H,1-2H3/p+1.
What are the key properties of 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol?
3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol has a molecular weight of 290.34 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-12-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol is sourced from PubChem (CID 21417500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).