6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate

C20H21NO3 — CID 44664087

IUPAC6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate
SMILESCc1cc2oc(=O)cc(C)c2c([O-])c1C[NH+](C)Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-13-9-17-19(14(2)10-18(22)24-17)20(23)16(13)12-21(3)11-15-7-5-4-6-8-15/h4-10,23H,11-12H2,1-3H3
InChIKeySLQVYIQAPFSGEO-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.70
Rot. Bonds4

About 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate

6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate (PubChem CID 44664087) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate.

Molecular Properties

Compound Name6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate
PubChem CID44664087
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate
SMILESCc1cc2oc(=O)cc(C)c2c([O-])c1C[NH+](C)Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-13-9-17-19(14(2)10-18(22)24-17)20(23)16(13)12-21(3)11-15-7-5-4-6-8-15/h4-10,23H,11-12H2,1-3H3
InChIKeySLQVYIQAPFSGEO-UHFFFAOYSA-N
XLogP1.70
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[benzyl(methyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664741
(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198869
(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8908844
5-(aminomethyl)-6-hydroxy-4-methylchromen-2-one
CID 12857252
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one
CID 2002584
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
2,3,4-trimethyl-9-phenylfuro[2,3-f]chromen-7-one
CID 707839
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 45370810
5-hydroxy-7-methyl-4-phenyl-6-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 6920682
5-methoxy-4-methylchromen-2-one
CID 11286956
methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9101967

Frequently Asked Questions

What is the IUPAC name of 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate?
The IUPAC name of 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate (CID 44664087) is 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate.
What is the SMILES notation for 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate?
The canonical SMILES for 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate is Cc1cc2oc(=O)cc(C)c2c([O-])c1C[NH+](C)Cc1ccccc1.
What is the InChIKey of 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate?
The InChIKey is SLQVYIQAPFSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-9-17-19(14(2)10-18(22)24-17)20(23)16(13)12-21(3)11-15-7-5-4-6-8-15/h4-10,23H,11-12H2,1-3H3.
What are the key properties of 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate?
6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate has a molecular weight of 323.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[benzyl(methyl)azaniumyl]methyl]-4,7-dimethyl-2-oxochromen-5-olate is sourced from PubChem (CID 44664087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).