10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide

C20H18BrNO2 — CID 21417685

IUPAC10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
SMILESCCOc1ccc2c(C)c3c4ccccc4cc[n+]3cc2c1O.[Br-]
InChIInChI=1S/C20H17NO2.BrH/c1-3-23-18-9-8-15-13(2)19-16-7-5-4-6-14(16)10-11-21(19)12-17(15)20(18)22;/h4-12H,3H2,1-2H3;1H
InChIKeyUNGXIGVDOUPALL-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.15
Rot. Bonds2

About 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide

10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide (PubChem CID 21417685) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide.

Molecular Properties

Compound Name10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
PubChem CID21417685
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide
SMILESCCOc1ccc2c(C)c3c4ccccc4cc[n+]3cc2c1O.[Br-]
InChIInChI=1S/C20H17NO2.BrH/c1-3-23-18-9-8-15-13(2)19-16-7-5-4-6-14(16)10-11-21(19)12-17(15)20(18)22;/h4-12H,3H2,1-2H3;1H
InChIKeyUNGXIGVDOUPALL-UHFFFAOYSA-N
XLogP1.15
TPSA33.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.15
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'}

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Related Compounds

10-methoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417455
6-ethoxy-2,3-dimethylphenol
CID 119015224
2,4-diethoxy-3-methylphenol
CID 11030728
1-(2-ethoxynaphthalen-1-yl)-N-(4-ethylphenyl)methanimine
CID 3549672
[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methanol
CID 1315850
1-methylbenzo[a]quinolizin-5-ium
CID 14709339
1-ethoxyphenanthrene
CID 19828992
lithium;1-ethoxynaphthalene;hydride
CID 174613942
2-ethoxy-6-methylphenol
CID 14911944
3-(2-ethoxynaphthalen-1-yl)-N-methylprop-2-en-1-amine
CID 169474689
(1S)-1-(2-ethoxynaphthalen-1-yl)ethanol
CID 95420561
3-ethoxy-1-naphthalen-1-ylnaphthalen-2-ol
CID 151645059

Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The IUPAC name of 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide (CID 21417685) is 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide.
What is the SMILES notation for 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The canonical SMILES for 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide is CCOc1ccc2c(C)c3c4ccccc4cc[n+]3cc2c1O.[Br-].
What is the InChIKey of 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
The InChIKey is UNGXIGVDOUPALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2.BrH/c1-3-23-18-9-8-15-13(2)19-16-7-5-4-6-14(16)10-11-21(19)12-17(15)20(18)22;/h4-12H,3H2,1-2H3;1H.
What are the key properties of 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide?
10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide has a molecular weight of 384.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethoxy-13-methylisoquinolino[2,1-b]isoquinolin-7-ium-9-ol bromide is sourced from PubChem (CID 21417685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).