3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one

C19H18NO2+ — CID 7047564

IUPAC3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one
SMILESO=c1c(C[NH+]2CCc3ccccc3C2)coc2ccccc12
InChIInChI=1S/C19H17NO2/c21-19-16(13-22-18-8-4-3-7-17(18)19)12-20-10-9-14-5-1-2-6-15(14)11-20/h1-8,13H,9-12H2/p+1
InChIKeyLTTRMYOQBAGCAY-UHFFFAOYSA-O
MW292.36 g/mol
LogP1.93
Rot. Bonds2

About 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one

3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one (PubChem CID 7047564) has the molecular formula C19H18NO2+ and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one
PubChem CID7047564
Molecular FormulaC19H18NO2+
Molecular Weight292.36 g/mol
Exact Mass292.13
IUPAC Name3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one
SMILESO=c1c(C[NH+]2CCc3ccccc3C2)coc2ccccc12
InChIInChI=1S/C19H17NO2/c21-19-16(13-22-18-8-4-3-7-17(18)19)12-20-10-9-14-5-1-2-6-15(14)11-20/h1-8,13H,9-12H2/p+1
InChIKeyLTTRMYOQBAGCAY-UHFFFAOYSA-O
XLogP1.93
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 7367107
ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7378003
3-(2-aminoethyl)chromen-4-one
CID 55212083
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520
2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate
CID 27267159
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
CID 126464747
3-[(4-oxo-2,3-dihydrochromen-3-yl)methyl]chromen-4-one
CID 15557594
5-[(2,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
CID 7541859
5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
CID 7541846
7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 3635045
CID 143974471
CID 143974471
3-[(4-bromophenoxy)methyl]chromen-4-one
CID 166068093

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one?
The IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one (CID 7047564) is 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one is O=c1c(C[NH+]2CCc3ccccc3C2)coc2ccccc12.
What is the InChIKey of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one?
The InChIKey is LTTRMYOQBAGCAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17NO2/c21-19-16(13-22-18-8-4-3-7-17(18)19)12-20-10-9-14-5-1-2-6-15(14)11-20/h1-8,13H,9-12H2/p+1.
What are the key properties of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one?
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one has a molecular weight of 292.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one is sourced from PubChem (CID 7047564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).