[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate

C26H24NO5+ — CID 3478938

IUPAC[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(c2ccccc2)c2[nH+]ccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H23NO5/c1-29-21-15-19(16-22(30-2)25(21)31-3)26(28)32-24(18-10-5-4-6-11-18)23-20-12-8-7-9-17(20)13-14-27-23/h4-16,24H,1-3H3/p+1
InChIKeyAJJHWJZAMWDEKK-UHFFFAOYSA-O
MW430.48 g/mol
LogP4.63
Rot. Bonds7

About [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate

[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate (PubChem CID 3478938) has the molecular formula C26H24NO5+ and a molecular weight of 430.48 g/mol. Its IUPAC name is [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate
PubChem CID3478938
Molecular FormulaC26H24NO5+
Molecular Weight430.48 g/mol
Exact Mass430.16
IUPAC Name[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC(c2ccccc2)c2[nH+]ccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H23NO5/c1-29-21-15-19(16-22(30-2)25(21)31-3)26(28)32-24(18-10-5-4-6-11-18)23-20-12-8-7-9-17(20)13-14-27-23/h4-16,24H,1-3H3/p+1
InChIKeyAJJHWJZAMWDEKK-UHFFFAOYSA-O
XLogP4.63
TPSA68.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

isoquinolin-2-ium-1-yl(phenyl)methanol
CID 3685467
diethyl-methyl-[2-phenyl-2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium iodide
CID 24833138
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[2-oxo-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl] 3,4,5-trimethoxybenzoate
CID 3038982
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
CID 42978003
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate
CID 1241353
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
(4-methoxynaphthalen-2-yl)-phenylmethanol
CID 72942487

Frequently Asked Questions

What is the IUPAC name of [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate (CID 3478938) is [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC(c2ccccc2)c2[nH+]ccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate?
The InChIKey is AJJHWJZAMWDEKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23NO5/c1-29-21-15-19(16-22(30-2)25(21)31-3)26(28)32-24(18-10-5-4-6-11-18)23-20-12-8-7-9-17(20)13-14-27-23/h4-16,24H,1-3H3/p+1.
What are the key properties of [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate?
[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate has a molecular weight of 430.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3478938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).