N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline

C22H25N2OS+ — CID 7549714

IUPACN,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline
SMILESCN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3ccc4ccccc4c3)O2)cc1
InChIInChI=1S/C22H24N2OS/c1-24(2)19-10-7-17(8-11-19)22-23-14-20(25-22)15-26-21-12-9-16-5-3-4-6-18(16)13-21/h3-13,20,22-23H,14-15H2,1-2H3/p+1/t20-,22-/m0/s1
InChIKeyXPJYSWDNXMDTDK-UNMCSNQZSA-O
MW365.52 g/mol
LogP3.66
Rot. Bonds5

About N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline

N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline (PubChem CID 7549714) has the molecular formula C22H25N2OS+ and a molecular weight of 365.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline
PubChem CID7549714
Molecular FormulaC22H25N2OS+
Molecular Weight365.52 g/mol
Exact Mass365.17
IUPAC NameN,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline
SMILESCN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3ccc4ccccc4c3)O2)cc1
InChIInChI=1S/C22H24N2OS/c1-24(2)19-10-7-17(8-11-19)22-23-14-20(25-22)15-26-21-12-9-16-5-3-4-6-18(16)13-21/h3-13,20,22-23H,14-15H2,1-2H3/p+1/t20-,22-/m0/s1
InChIKeyXPJYSWDNXMDTDK-UNMCSNQZSA-O
XLogP3.66
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(2R,5R)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 6927305
4-[(2R,5S)-5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7545910
2-[[(2S,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-3-ium-5-yl]methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135690483
4-[(2R,5R)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazolidin-3-ium-2-yl]-N,N-dimethylaniline
CID 7545167
N,N-dimethyl-4-naphthalen-2-ylaniline
CID 46854357
2,2-bis[4-(dimethylamino)phenyl]-1-naphthalen-2-ylethanone
CID 102341898
4-dinaphthalen-2-ylphosphanyl-N,N-dimethylaniline
CID 141200555
4-N,4-N-dimethyl-1-N-naphthalen-2-ylbenzene-1,4-diamine
CID 82536280
N-methyl-N-oxidonaphthalen-2-amine
CID 163543073
1-[5-[4-(dimethylamino)phenyl]-3-naphthalen-2-yliminopyrazolidin-1-yl]ethanone
CID 135402638
2-(methoxymethylsulfanyl)naphthalene
CID 54008940
(3S)-3-[4-(dimethylamino)phenyl]-5-naphthalen-2-yl-3,4-dihydropyrazole-2-carbaldehyde
CID 765180

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline (CID 7549714) is N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline is CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3ccc4ccccc4c3)O2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline?
The InChIKey is XPJYSWDNXMDTDK-UNMCSNQZSA-O. The full InChI is InChI=1S/C22H24N2OS/c1-24(2)19-10-7-17(8-11-19)22-23-14-20(25-22)15-26-21-12-9-16-5-3-4-6-18(16)13-21/h3-13,20,22-23H,14-15H2,1-2H3/p+1/t20-,22-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline?
N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline has a molecular weight of 365.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2S,5S)-5-(naphthalen-2-ylsulfanylmethyl)-1,3-oxazolidin-3-ium-2-yl]aniline is sourced from PubChem (CID 7549714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).