ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate

C15H20NO2+ — CID 101075133

IUPACethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate
SMILESCCOC(=O)C1=[N+](C)CCc2cc(C)c(C)cc21
InChIInChI=1S/C15H20NO2/c1-5-18-15(17)14-13-9-11(3)10(2)8-12(13)6-7-16(14)4/h8-9H,5-7H2,1-4H3/q+1
InChIKeyUFKLBHDKMGSKOI-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.85
Rot. Bonds2

About ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate

ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate (PubChem CID 101075133) has the molecular formula C15H20NO2+ and a molecular weight of 246.33 g/mol. Its IUPAC name is ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate
PubChem CID101075133
Molecular FormulaC15H20NO2+
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Nameethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate
SMILESCCOC(=O)C1=[N+](C)CCc2cc(C)c(C)cc21
InChIInChI=1S/C15H20NO2/c1-5-18-15(17)14-13-9-11(3)10(2)8-12(13)6-7-16(14)4/h8-9H,5-7H2,1-4H3/q+1
InChIKeyUFKLBHDKMGSKOI-UHFFFAOYSA-N
XLogP1.85
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,5,6-trimethyl-1H-indene-2-carboxylate
CID 11644308
ethyl 1-imino-2,3-dihydroindene-5-carboxylate
CID 89172914
triethyl 6-methyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 59398642
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707
CID 11389679
CID 11389679
ethyl 5-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate
CID 54692116
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
CID 11389678
CID 11389678
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 129199068

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate?
The IUPAC name of ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate (CID 101075133) is ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate.
What is the SMILES notation for ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate?
The canonical SMILES for ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate is CCOC(=O)C1=[N+](C)CCc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate?
The InChIKey is UFKLBHDKMGSKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NO2/c1-5-18-15(17)14-13-9-11(3)10(2)8-12(13)6-7-16(14)4/h8-9H,5-7H2,1-4H3/q+1.
What are the key properties of ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate?
ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6,7-trimethyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate is sourced from PubChem (CID 101075133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).