dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium

C24H23N2O4S+ — CID 2375617

IUPACdimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C24H22N2O4S/c1-26(2)20(16-8-4-3-5-9-16)15-25-24(28)17-12-13-19-22(14-17)31(29,30)21-11-7-6-10-18(21)23(19)27/h3-14,20H,15H2,1-2H3,(H,25,28)/p+1/t20-/m0/s1
InChIKeyFMNCLSQMXMXRSS-FQEVSTJZSA-O
MW435.53 g/mol
LogP1.68
Rot. Bonds5

About dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium

dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium (PubChem CID 2375617) has the molecular formula C24H23N2O4S+ and a molecular weight of 435.53 g/mol. Its IUPAC name is dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
PubChem CID2375617
Molecular FormulaC24H23N2O4S+
Molecular Weight435.53 g/mol
Exact Mass435.14
IUPAC Namedimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C24H22N2O4S/c1-26(2)20(16-8-4-3-5-9-16)15-25-24(28)17-12-13-19-22(14-17)31(29,30)21-11-7-6-10-18(21)23(19)27/h3-14,20H,15H2,1-2H3,(H,25,28)/p+1/t20-/m0/s1
InChIKeyFMNCLSQMXMXRSS-FQEVSTJZSA-O
XLogP1.68
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium with MolForge

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Related Compounds

N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 7697607
[(1R)-2-[(3,5-difluorobenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 7897281
dimethyl-[(1R)-1-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]azanium
CID 2408731
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
[(1R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-1-phenylethyl]-dimethylazanium
CID 2394214
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium (CID 2375617) is dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium is C[NH+](C)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium?
The InChIKey is FMNCLSQMXMXRSS-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H22N2O4S/c1-26(2)20(16-8-4-3-5-9-16)15-25-24(28)17-12-13-19-22(14-17)31(29,30)21-11-7-6-10-18(21)23(19)27/h3-14,20H,15H2,1-2H3,(H,25,28)/p+1/t20-/m0/s1.
What are the key properties of dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium?
dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium has a molecular weight of 435.53 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium is sourced from PubChem (CID 2375617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).