2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium

C15H18NO+ — CID 21418215

IUPAC2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium
SMILESCC(C)=CCOc1ccc2c[n+](C)ccc2c1
InChIInChI=1S/C15H18NO/c1-12(2)7-9-17-15-5-4-14-11-16(3)8-6-13(14)10-15/h4-8,10-11H,9H2,1-3H3/q+1
InChIKeyTYXIZAOPIUTHAW-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.01
Rot. Bonds3

About 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium

2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium (PubChem CID 21418215) has the molecular formula C15H18NO+ and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium
PubChem CID21418215
Molecular FormulaC15H18NO+
Molecular Weight228.31 g/mol
Exact Mass228.14
IUPAC Name2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium
SMILESCC(C)=CCOc1ccc2c[n+](C)ccc2c1
InChIInChI=1S/C15H18NO/c1-12(2)7-9-17-15-5-4-14-11-16(3)8-6-13(14)10-15/h4-8,10-11H,9H2,1-3H3/q+1
InChIKeyTYXIZAOPIUTHAW-UHFFFAOYSA-N
XLogP3.01
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3-methylbut-2-enoxy)phenol
CID 19816519
2-chloro-4-(3-methylbut-2-enoxy)aniline
CID 107899486
1-chloro-3-(3-methylbut-2-enoxy)benzene
CID 60644549
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
3-(3-methylbut-2-enoxy)quinoline
CID 107388245
2-methoxy-1-(methoxymethoxy)-4-(3-methylbut-2-enoxy)benzene
CID 11207483
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
N-[[4-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 60878952
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918
3-(3-methylbut-2-enoxy)naphthalen-2-ol
CID 43143628

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium?
The IUPAC name of 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium (CID 21418215) is 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium is CC(C)=CCOc1ccc2c[n+](C)ccc2c1.
What is the InChIKey of 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium?
The InChIKey is TYXIZAOPIUTHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO/c1-12(2)7-9-17-15-5-4-14-11-16(3)8-6-13(14)10-15/h4-8,10-11H,9H2,1-3H3/q+1.
What are the key properties of 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium?
2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium has a molecular weight of 228.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylbut-2-enoxy)isoquinolin-2-ium is sourced from PubChem (CID 21418215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).