(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium

C18H20NO2S+ — CID 8516925

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
SMILESCc1ccc2c(C[NH+](C)Cc3cccs3)cc(=O)oc2c1C
InChIInChI=1S/C18H19NO2S/c1-12-6-7-16-14(9-17(20)21-18(16)13(12)2)10-19(3)11-15-5-4-8-22-15/h4-9H,10-11H2,1-3H3/p+1
InChIKeyYPBDKENKJHJLDT-UHFFFAOYSA-O
MW314.43 g/mol
LogP2.69
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium

(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8516925) has the molecular formula C18H20NO2S+ and a molecular weight of 314.43 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8516925
Molecular FormulaC18H20NO2S+
Molecular Weight314.43 g/mol
Exact Mass314.12
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
SMILESCc1ccc2c(C[NH+](C)Cc3cccs3)cc(=O)oc2c1C
InChIInChI=1S/C18H19NO2S/c1-12-6-7-16-14(9-17(20)21-18(16)13(12)2)10-19(3)11-15-5-4-8-22-15/h4-9H,10-11H2,1-3H3/p+1
InChIKeyYPBDKENKJHJLDT-UHFFFAOYSA-O
XLogP2.69
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.69
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

(2,4-dimethoxyphenyl)methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 2689355
[2-(diethylamino)-2-oxoethyl]-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 8692628
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302633
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
(7,8-dimethyl-2-oxochromen-4-yl)methyl-bis(furan-2-ylmethyl)azanium
CID 8841537
(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718620
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260409
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769250
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium (CID 8516925) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium is Cc1ccc2c(C[NH+](C)Cc3cccs3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is YPBDKENKJHJLDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19NO2S/c1-12-6-7-16-14(9-17(20)21-18(16)13(12)2)10-19(3)11-15-5-4-8-22-15/h4-9H,10-11H2,1-3H3/p+1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium?
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 314.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8516925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).