2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium

C14H16NO2+ — CID 21418206

IUPAC2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium
SMILESC[n+]1ccc2cc(OC3CCOC3)ccc2c1
InChIInChI=1S/C14H16NO2/c1-15-6-4-11-8-13(3-2-12(11)9-15)17-14-5-7-16-10-14/h2-4,6,8-9,14H,5,7,10H2,1H3/q+1
InChIKeyMURRRQRHVSWHQZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.83
Rot. Bonds2

About 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium

2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium (PubChem CID 21418206) has the molecular formula C14H16NO2+ and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium
PubChem CID21418206
Molecular FormulaC14H16NO2+
Molecular Weight230.29 g/mol
Exact Mass230.12
IUPAC Name2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium
SMILESC[n+]1ccc2cc(OC3CCOC3)ccc2c1
InChIInChI=1S/C14H16NO2/c1-15-6-4-11-8-13(3-2-12(11)9-15)17-14-5-7-16-10-14/h2-4,6,8-9,14H,5,7,10H2,1H3/q+1
InChIKeyMURRRQRHVSWHQZ-UHFFFAOYSA-N
XLogP1.83
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-fluoro-3-methylphenoxy)oxolane
CID 170235553
(3R)-3-(4-bromo-3-methylphenoxy)oxolane
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2-methoxy-4-[(3S)-oxolan-3-yl]oxyaniline
CID 166611371
(3R)-3-(4-iodophenoxy)oxolane
CID 155595271
(3S)-3-(4-propan-2-ylphenoxy)oxolane
CID 59112216
7-(oxolan-3-yloxy)phthalazin-1-amine
CID 170159948
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
1-[4-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556855
1-[4-(oxolan-3-yloxy)phenyl]propan-1-one
CID 63557977
7-(oxolan-3-yloxy)quinazolin-4-amine
CID 150616160
6-(oxolan-3-yloxy)-2-propan-2-yl-2,3-dihydro-1H-indole
CID 20766263
(1R)-1-[3-[(3R)-oxolan-3-yl]oxyphenyl]ethanamine
CID 67021938

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium?
The IUPAC name of 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium (CID 21418206) is 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium is C[n+]1ccc2cc(OC3CCOC3)ccc2c1.
What is the InChIKey of 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium?
The InChIKey is MURRRQRHVSWHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO2/c1-15-6-4-11-8-13(3-2-12(11)9-15)17-14-5-7-16-10-14/h2-4,6,8-9,14H,5,7,10H2,1H3/q+1.
What are the key properties of 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium?
2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium has a molecular weight of 230.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium is sourced from PubChem (CID 21418206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).