(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium

C21H24NO3+ — CID 8516750

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
SMILESCCc1cc2c(C[NH+](C)Cc3ccccc3C)cc(=O)oc2cc1O
InChIInChI=1S/C21H23NO3/c1-4-15-9-18-17(10-21(24)25-20(18)11-19(15)23)13-22(3)12-16-8-6-5-7-14(16)2/h5-11,23H,4,12-13H2,1-3H3/p+1
InChIKeyYLVBPCUALBSZAF-UHFFFAOYSA-O
MW338.43 g/mol
LogP2.58
Rot. Bonds5

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium (PubChem CID 8516750) has the molecular formula C21H24NO3+ and a molecular weight of 338.43 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
PubChem CID8516750
Molecular FormulaC21H24NO3+
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
SMILESCCc1cc2c(C[NH+](C)Cc3ccccc3C)cc(=O)oc2cc1O
InChIInChI=1S/C21H23NO3/c1-4-15-9-18-17(10-21(24)25-20(18)11-19(15)23)13-22(3)12-16-8-6-5-7-14(16)2/h5-11,23H,4,12-13H2,1-3H3/p+1
InChIKeyYLVBPCUALBSZAF-UHFFFAOYSA-O
XLogP2.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(furan-2-ylmethyl)-methylazanium
CID 9332772
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
[2-(tert-butylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8767492
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
6-ethyl-7-hydroxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]chromen-2-one
CID 9102509
(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198869
4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664741
4-[[benzyl(oxetan-3-yl)amino]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 154876801
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxypropanoate
CID 8791315
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(2,3-dimethylphenoxy)acetate
CID 7982065

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium (CID 8516750) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium is CCc1cc2c(C[NH+](C)Cc3ccccc3C)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium?
The InChIKey is YLVBPCUALBSZAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO3/c1-4-15-9-18-17(10-21(24)25-20(18)11-19(15)23)13-22(3)12-16-8-6-5-7-14(16)2/h5-11,23H,4,12-13H2,1-3H3/p+1.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium has a molecular weight of 338.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium is sourced from PubChem (CID 8516750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).