1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one

C23H27F3N5O2+ — CID 118411899

IUPAC1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one
SMILESCc1cccc([N+]2(C)N=NN(C)C2=O)c1CON=C(CC(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N5O2/c1-15(2)12-20(17-9-7-10-18(13-17)23(24,25)26)27-33-14-19-16(3)8-6-11-21(19)31(5)22(32)30(4)28-29-31/h6-11,13,15H,12,14H2,1-5H3/q+1
InChIKeyMIXGDCQJOZPFCL-UHFFFAOYSA-N
MW462.50 g/mol
LogP6.27
Rot. Bonds7

About 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one

1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one (PubChem CID 118411899) has the molecular formula C23H27F3N5O2+ and a molecular weight of 462.50 g/mol. Its IUPAC name is 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one.

Molecular Properties

Compound Name1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one
PubChem CID118411899
Molecular FormulaC23H27F3N5O2+
Molecular Weight462.50 g/mol
Exact Mass462.21
IUPAC Name1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one
SMILESCc1cccc([N+]2(C)N=NN(C)C2=O)c1CON=C(CC(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N5O2/c1-15(2)12-20(17-9-7-10-18(13-17)23(24,25)26)27-33-14-19-16(3)8-6-11-21(19)31(5)22(32)30(4)28-29-31/h6-11,13,15H,12,14H2,1-5H3/q+1
InChIKeyMIXGDCQJOZPFCL-UHFFFAOYSA-N
XLogP6.27
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
CID 118459384
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
CID 166818345
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-tetrazol-5-one
CID 161119733
(2E)-2-[2-[[(E)-[2-cyclopropyl-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024066
1-methyl-4-[2-methyl-6-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154025432
2-phenylmethoxyimino-2-[3-(trifluoromethyl)phenyl]ethanol
CID 150361849
potassium;methanol;methyl-[(Z)-1-[3-methyl-2-[[(E)-[3,3,3-trifluoro-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]pent-1-enyl]azanide
CID 157023854
(Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one
CID 166811888
(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-[3-(trifluoromethyl)phenyl]ethanimine
CID 175955178
1-methyl-4-[3-methylsulfanyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412040
(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
CID 157024229

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one?
The IUPAC name of 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one (CID 118411899) is 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one.
What is the SMILES notation for 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one?
The canonical SMILES for 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one is Cc1cccc([N+]2(C)N=NN(C)C2=O)c1CON=C(CC(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one?
The InChIKey is MIXGDCQJOZPFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N5O2/c1-15(2)12-20(17-9-7-10-18(13-17)23(24,25)26)27-33-14-19-16(3)8-6-11-21(19)31(5)22(32)30(4)28-29-31/h6-11,13,15H,12,14H2,1-5H3/q+1.
What are the key properties of 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one?
1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one has a molecular weight of 462.50 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-1-ium-5-one is sourced from PubChem (CID 118411899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).