dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium

C25H25N2O2S+ — CID 7213114

IUPACdimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium
SMILESC[NH+](C)[C@@H]1C(c2ccccc2)=C(c2ccccc2)S[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C25H24N2O2S/c1-26(2)22-21(18-12-6-3-7-13-18)24(19-14-8-4-9-15-19)30-25(23(22)27(28)29)20-16-10-5-11-17-20/h3-17,22-23,25H,1-2H3/p+1/t22-,23+,25+/m1/s1
InChIKeyRGLABPZDKNDTTA-CUYJMHBOSA-O
MW417.55 g/mol
LogP4.20
Rot. Bonds5

About dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium

dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium (PubChem CID 7213114) has the molecular formula C25H25N2O2S+ and a molecular weight of 417.55 g/mol. Its IUPAC name is dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium.

Molecular Properties

Compound Namedimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium
PubChem CID7213114
Molecular FormulaC25H25N2O2S+
Molecular Weight417.55 g/mol
Exact Mass417.16
IUPAC Namedimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium
SMILESC[NH+](C)[C@@H]1C(c2ccccc2)=C(c2ccccc2)S[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C25H24N2O2S/c1-26(2)22-21(18-12-6-3-7-13-18)24(19-14-8-4-9-15-19)30-25(23(22)27(28)29)20-16-10-5-11-17-20/h3-17,22-23,25H,1-2H3/p+1/t22-,23+,25+/m1/s1
InChIKeyRGLABPZDKNDTTA-CUYJMHBOSA-O
XLogP4.20
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 2825278
6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 2737936
[(2R,3R,4R)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
CID 11890936
(2R,3R,4R)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890937
[(2R,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
CID 11890938
(2R,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890939
[(2S,3R,4R)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
CID 11890940
(2S,3R,4R)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890941
[(2S,3R,4S)-6-(4-fluorophenyl)-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-yl]-dimethylazanium
CID 11890942
(2S,3R,4S)-6-(4-fluorophenyl)-N,N-dimethyl-2-naphthalen-1-yl-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 11890943
(2Z)-N,N-dibenzyl-2-nitro-2-(1,3-thiazinan-2-ylidene)ethanamine
CID 13251667
1-N-pentyl-2-N-(2-tritylsulfanylpropyl)propane-1,2-diamine
CID 23193079

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium?
The IUPAC name of dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium (CID 7213114) is dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium.
What is the SMILES notation for dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium?
The canonical SMILES for dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium is C[NH+](C)[C@@H]1C(c2ccccc2)=C(c2ccccc2)S[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-].
What is the InChIKey of dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium?
The InChIKey is RGLABPZDKNDTTA-CUYJMHBOSA-O. The full InChI is InChI=1S/C25H24N2O2S/c1-26(2)22-21(18-12-6-3-7-13-18)24(19-14-8-4-9-15-19)30-25(23(22)27(28)29)20-16-10-5-11-17-20/h3-17,22-23,25H,1-2H3/p+1/t22-,23+,25+/m1/s1.
What are the key properties of dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium?
dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium has a molecular weight of 417.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2S,3S,4R)-3-nitro-2,5,6-triphenyl-3,4-dihydro-2H-thiopyran-4-yl]azanium is sourced from PubChem (CID 7213114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).