9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide

C19H16BrNO3 — CID 53343548

IUPAC9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide
SMILESCOc1cc2c(O)c[n+]3c4ccccc4ccc3c2cc1OC.[Br-]
InChIInChI=1S/C19H15NO3.BrH/c1-22-18-9-13-14(10-19(18)23-2)17(21)11-20-15-6-4-3-5-12(15)7-8-16(13)20;/h3-11H,1-2H3;1H
InChIKeyNQGSMCQAAHSHLA-UHFFFAOYSA-N
MW386.25 g/mol
LogP0.46
Rot. Bonds2

About 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide

9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide (PubChem CID 53343548) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide.

Molecular Properties

Compound Name9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide
PubChem CID53343548
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide
SMILESCOc1cc2c(O)c[n+]3c4ccccc4ccc3c2cc1OC.[Br-]
InChIInChI=1S/C19H15NO3.BrH/c1-22-18-9-13-14(10-19(18)23-2)17(21)11-20-15-6-4-3-5-12(15)7-8-16(13)20;/h3-11H,1-2H3;1H
InChIKeyNQGSMCQAAHSHLA-UHFFFAOYSA-N
XLogP0.46
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(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

8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517
3-methoxy-9-methylphenanthren-2-ol
CID 10514087
2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
CID 139071916
1-[(4,5-dimethoxy-2-methylphenyl)iminomethyl]naphthalen-2-ol
CID 135595898
6-(3,4-dimethoxyphenyl)naphthalen-1-ol
CID 56648124
2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium
CID 19610797
6,7,8-trimethoxynaphthalen-1-ol
CID 15073678
1-methoxy-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 54212311
benzo[c]quinolizin-11-ium-6-ol;ethane
CID 142839036
2-methoxy-5-naphthalen-2-ylphenol
CID 53220915
5,6-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 12690611
6-methoxychrysene
CID 12935769

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide?
The IUPAC name of 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide (CID 53343548) is 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide.
What is the SMILES notation for 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide?
The canonical SMILES for 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide is COc1cc2c(O)c[n+]3c4ccccc4ccc3c2cc1OC.[Br-].
What is the InChIKey of 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide?
The InChIKey is NQGSMCQAAHSHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3.BrH/c1-22-18-9-13-14(10-19(18)23-2)17(21)11-20-15-6-4-3-5-12(15)7-8-16(13)20;/h3-11H,1-2H3;1H.
What are the key properties of 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide?
9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide has a molecular weight of 386.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide is sourced from PubChem (CID 53343548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).