[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate

C20H22F3N3O6S — CID 10767348

IUPAC[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2[C@H](C)C(=[N+](C)C)N2c2ccc([N+](=O)[O-])cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H22N3O3.CHF3O3S/c1-13-18(14-5-11-17(25-4)12-6-14)21(19(13)20(2)3)15-7-9-16(10-8-15)22(23)24;2-1(3,4)8(5,6)7/h5-13,18H,1-4H3;(H,5,6,7)/q+1;/p-1/t13-,18-;/m0./s1
InChIKeyBEUKWJWFNUZQNM-ZYJMRSDMSA-M
MW489.47 g/mol
LogP3.52
Rot. Bonds4

About [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate

[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate (PubChem CID 10767348) has the molecular formula C20H22F3N3O6S and a molecular weight of 489.47 g/mol. Its IUPAC name is [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
PubChem CID10767348
Molecular FormulaC20H22F3N3O6S
Molecular Weight489.47 g/mol
Exact Mass489.12
IUPAC Name[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2[C@H](C)C(=[N+](C)C)N2c2ccc([N+](=O)[O-])cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H22N3O3.CHF3O3S/c1-13-18(14-5-11-17(25-4)12-6-14)21(19(13)20(2)3)15-7-9-16(10-8-15)22(23)24;2-1(3,4)8(5,6)7/h5-13,18H,1-4H3;(H,5,6,7)/q+1;/p-1/t13-,18-;/m0./s1
InChIKeyBEUKWJWFNUZQNM-ZYJMRSDMSA-M
XLogP3.52
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-3-chloro-1-(4-methoxyphenyl)-4-phenylazetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
CID 10600232
[(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-phenylazetidin-2-ylidene]-dimethylazanium
CID 10527255
CID 134919408
CID 134919408
1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 3608991
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
(3aS,6aR)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589417
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)imidazolidine-2,4-dione
CID 11202372
4-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 67243271
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553461
6-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-1,2,4,5-tetrazinan-3-one
CID 134916947
[4-hydroxy-6-(4-nitrophenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-(4-methoxyphenyl)methanone
CID 162537993

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate?
The IUPAC name of [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate (CID 10767348) is [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate is COc1ccc([C@@H]2[C@H](C)C(=[N+](C)C)N2c2ccc([N+](=O)[O-])cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate?
The InChIKey is BEUKWJWFNUZQNM-ZYJMRSDMSA-M. The full InChI is InChI=1S/C19H22N3O3.CHF3O3S/c1-13-18(14-5-11-17(25-4)12-6-14)21(19(13)20(2)3)15-7-9-16(10-8-15)22(23)24;2-1(3,4)8(5,6)7/h5-13,18H,1-4H3;(H,5,6,7)/q+1;/p-1/t13-,18-;/m0./s1.
What are the key properties of [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate?
[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate has a molecular weight of 489.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 10767348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).