N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine

C21H24NOS+ — CID 164685576

IUPACN,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine
SMILESCCN(CC)c1ccc2[s+]c(-c3ccc(OC)cc3)cc(C)c2c1
InChIInChI=1S/C21H24NOS/c1-5-22(6-2)17-9-12-20-19(14-17)15(3)13-21(24-20)16-7-10-18(23-4)11-8-16/h7-14H,5-6H2,1-4H3/q+1
InChIKeyQNEIUJWPHIUVHW-UHFFFAOYSA-N
MW338.50 g/mol
LogP6.01
Rot. Bonds5

About N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine

N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine (PubChem CID 164685576) has the molecular formula C21H24NOS+ and a molecular weight of 338.50 g/mol. Its IUPAC name is N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine.

Molecular Properties

Compound NameN,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine
PubChem CID164685576
Molecular FormulaC21H24NOS+
Molecular Weight338.50 g/mol
Exact Mass338.16
IUPAC NameN,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine
SMILESCCN(CC)c1ccc2[s+]c(-c3ccc(OC)cc3)cc(C)c2c1
InChIInChI=1S/C21H24NOS/c1-5-22(6-2)17-9-12-20-19(14-17)15(3)13-21(24-20)16-7-10-18(23-4)11-8-16/h7-14H,5-6H2,1-4H3/q+1
InChIKeyQNEIUJWPHIUVHW-UHFFFAOYSA-N
XLogP6.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine?
The IUPAC name of N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine (CID 164685576) is N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine.
What is the SMILES notation for N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine?
The canonical SMILES for N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine is CCN(CC)c1ccc2[s+]c(-c3ccc(OC)cc3)cc(C)c2c1.
What is the InChIKey of N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine?
The InChIKey is QNEIUJWPHIUVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NOS/c1-5-22(6-2)17-9-12-20-19(14-17)15(3)13-21(24-20)16-7-10-18(23-4)11-8-16/h7-14H,5-6H2,1-4H3/q+1.
What are the key properties of N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine?
N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine has a molecular weight of 338.50 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine is sourced from PubChem (CID 164685576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).