dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium

C24H26F3N2O2S+ — CID 58775923

IUPACdimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(C(F)(F)F)ccc3OC2)cc1)C1CCSC1
InChIInChI=1S/C24H25F3N2O2S/c1-29(2,21-9-10-32-15-21)13-16-3-6-20(7-4-16)28-23(30)18-11-17-12-19(24(25,26)27)5-8-22(17)31-14-18/h3-8,11-12,21H,9-10,13-15H2,1-2H3/p+1
InChIKeySJLQGLLMNKKVHF-UHFFFAOYSA-O
MW463.55 g/mol
LogP5.20
Rot. Bonds5

About dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium

dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium (PubChem CID 58775923) has the molecular formula C24H26F3N2O2S+ and a molecular weight of 463.55 g/mol. Its IUPAC name is dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium
PubChem CID58775923
Molecular FormulaC24H26F3N2O2S+
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Namedimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(C(F)(F)F)ccc3OC2)cc1)C1CCSC1
InChIInChI=1S/C24H25F3N2O2S/c1-29(2,21-9-10-32-15-21)13-16-3-6-20(7-4-16)28-23(30)18-11-17-12-19(24(25,26)27)5-8-22(17)31-14-18/h3-8,11-12,21H,9-10,13-15H2,1-2H3/p+1
InChIKeySJLQGLLMNKKVHF-UHFFFAOYSA-O
XLogP5.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]azanium
CID 25270878
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride
CID 87453962
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium
CID 11553940
cyclohexyl-[[4-[(7,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium iodide
CID 118914110
6-fluoro-N-(4-fluorophenyl)-2H-chromene-3-carboxamide
CID 146123471
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
N-[4-(cyclohexylmethyl)phenyl]-7-methoxy-2H-chromene-3-carboxamide
CID 91451229
N-(4-acetamidophenyl)-2H-chromene-3-carboxamide
CID 7465016
7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium
CID 58775901
N-(4-acetylphenyl)-2H-chromene-3-carboxamide
CID 9042646
N-[4-(2-methylpropanoylamino)phenyl]-2H-chromene-3-carboxamide
CID 26782775

Frequently Asked Questions

What is the IUPAC name of dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium?
The IUPAC name of dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium (CID 58775923) is dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium.
What is the SMILES notation for dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium?
The canonical SMILES for dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium is C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(C(F)(F)F)ccc3OC2)cc1)C1CCSC1.
What is the InChIKey of dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium?
The InChIKey is SJLQGLLMNKKVHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25F3N2O2S/c1-29(2,21-9-10-32-15-21)13-16-3-6-20(7-4-16)28-23(30)18-11-17-12-19(24(25,26)27)5-8-22(17)31-14-18/h3-8,11-12,21H,9-10,13-15H2,1-2H3/p+1.
What are the key properties of dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium?
dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium has a molecular weight of 463.55 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(thiolan-3-yl)-[[4-[[6-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]phenyl]methyl]azanium is sourced from PubChem (CID 58775923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).