(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C21H24NO2S+ — CID 9198869

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)Cc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C21H23NO2S/c1-14-9-19-17(11-21(23)24-20(19)10-15(14)2)13-22(3)12-16-5-7-18(25-4)8-6-16/h5-11H,12-13H2,1-4H3/p+1
InChIKeyKFTGBXOUTJLPEB-UHFFFAOYSA-O
MW354.50 g/mol
LogP3.35
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 9198869) has the molecular formula C21H24NO2S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID9198869
Molecular FormulaC21H24NO2S+
Molecular Weight354.50 g/mol
Exact Mass354.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)Cc2cc(=O)oc3cc(C)c(C)cc23)cc1
InChIInChI=1S/C21H23NO2S/c1-14-9-19-17(11-21(23)24-20(19)10-15(14)2)13-22(3)12-16-5-7-18(25-4)8-6-16/h5-11H,12-13H2,1-4H3/p+1
InChIKeyKFTGBXOUTJLPEB-UHFFFAOYSA-O
XLogP3.35
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.35
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-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-methyl-[(2-methylphenyl)methyl]azanium
CID 8516750
(4-ethoxyphenyl)methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8024114
(4,5-dimethoxy-2-methylphenyl)methyl-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 8551911
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(5-bromothiophen-2-yl)methyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9298834
(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718620
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337714
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(furan-2-ylmethyl)-methylazanium
CID 9332772

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 9198869) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)Cc2cc(=O)oc3cc(C)c(C)cc23)cc1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is KFTGBXOUTJLPEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO2S/c1-14-9-19-17(11-21(23)24-20(19)10-15(14)2)13-22(3)12-16-5-7-18(25-4)8-6-16/h5-11H,12-13H2,1-4H3/p+1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 354.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 9198869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).