(2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide

C21H26BrNO5 — CID 20604

IUPAC(2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide
SMILESCC[NH+]1CCc2c(cccc2OC(=O)c2cc(OC)c(OC)c(OC)c2)C1.[Br-]
InChIInChI=1S/C21H25NO5.BrH/c1-5-22-10-9-16-14(13-22)7-6-8-17(16)27-21(23)15-11-18(24-2)20(26-4)19(12-15)25-3;/h6-8,11-12H,5,9-10,13H2,1-4H3;1H
InChIKeyJHOQORCOPSEQQB-UHFFFAOYSA-N
MW452.35 g/mol
LogP-1.10
Rot. Bonds6

About (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide

(2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide (PubChem CID 20604) has the molecular formula C21H26BrNO5 and a molecular weight of 452.35 g/mol. Its IUPAC name is (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide.

Molecular Properties

Compound Name(2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide
PubChem CID20604
Molecular FormulaC21H26BrNO5
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Name(2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide
SMILESCC[NH+]1CCc2c(cccc2OC(=O)c2cc(OC)c(OC)c(OC)c2)C1.[Br-]
InChIInChI=1S/C21H25NO5.BrH/c1-5-22-10-9-16-14(13-22)7-6-8-17(16)27-21(23)15-11-18(24-2)20(26-4)19(12-15)25-3;/h6-8,11-12H,5,9-10,13H2,1-4H3;1H
InChIKeyJHOQORCOPSEQQB-UHFFFAOYSA-N
XLogP-1.10
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-{[methyl(7-{[(6E)-5-oxo-6-(3,4,5-trimethoxybenzylidene)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}heptyl)amino]methyl}phenyl methylcarbamate
CID 11192952
3-{[methyl(7-{[(3E)-4-oxo-3-(3,4,5-trimethoxybenzylidene)-3,4-dihydro-2H-chromen-7-yl]oxy}heptyl)amino]methyl}phenyl methylcarbamate
CID 11763573
6,7-Dimethoxy-3-(4-{[(2-methylbenzyl)methylamino]methyl}phenyl)chromen-2-one
CID 44427475
6,7-Dimethoxy-3-(4-{[(3-methoxybenzyl)methylamino]methyl}phenyl)chromen-2-one
CID 44427479
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,3,4,5-tetramethoxy-6-methylphenyl)hexan-1-one
CID 162648136
2-Benzamidoethyl 3,4,5-trimethoxybenzoate
CID 1940983
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 2358594
6,7-Dimethoxy-2-[4-(piperidin-1-ylmethyl)phenyl]chromen-4-one
CID 141111802
2-[4-(Diethylaminomethyl)phenyl]-6,7-dimethoxychromen-4-one
CID 141111811
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 141531417
6-[(Benzylmethylamino)methyl]-2,3-dimethoxyxanthen-9-one
CID 44427485
2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4H-1,3-benzoxazin-4-one
CID 666258

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide?
The IUPAC name of (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide (CID 20604) is (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide.
What is the SMILES notation for (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide?
The canonical SMILES for (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide is CC[NH+]1CCc2c(cccc2OC(=O)c2cc(OC)c(OC)c(OC)c2)C1.[Br-].
What is the InChIKey of (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide?
The InChIKey is JHOQORCOPSEQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5.BrH/c1-5-22-10-9-16-14(13-22)7-6-8-17(16)27-21(23)15-11-18(24-2)20(26-4)19(12-15)25-3;/h6-8,11-12H,5,9-10,13H2,1-4H3;1H.
What are the key properties of (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide?
(2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide has a molecular weight of 452.35 g/mol, XLogP of -1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide is sourced from PubChem (CID 20604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).