aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium

C23H21Cl3F3N4+ — CID 123957549

IUPACaminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium
SMILESCCC[N+](/C=N/c1c(C)cc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C#N)=C\N
InChIInChI=1S/C23H20Cl3F3N4/c1-3-6-33(12-31)13-32-22-14(2)7-15(8-17(22)11-30)4-5-18(23(27,28)29)16-9-19(24)21(26)20(25)10-16/h4-5,7-10,12-13,18,31H,3,6H2,1-2H3/p+1/b5-4?,32-13+
InChIKeyJNZPUECUXCAJFT-QFVHSEBKSA-O
MW516.80 g/mol
LogP7.26
Rot. Bonds7

About aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium

aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium (PubChem CID 123957549) has the molecular formula C23H21Cl3F3N4+ and a molecular weight of 516.80 g/mol. Its IUPAC name is aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium.

Molecular Properties

Compound Nameaminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium
PubChem CID123957549
Molecular FormulaC23H21Cl3F3N4+
Molecular Weight516.80 g/mol
Exact Mass515.08
IUPAC Nameaminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium
SMILESCCC[N+](/C=N/c1c(C)cc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C#N)=C\N
InChIInChI=1S/C23H20Cl3F3N4/c1-3-6-33(12-31)13-32-22-14(2)7-15(8-17(22)11-30)4-5-18(23(27,28)29)16-9-19(24)21(26)20(25)10-16/h4-5,7-10,12-13,18,31H,3,6H2,1-2H3/p+1/b5-4?,32-13+
InChIKeyJNZPUECUXCAJFT-QFVHSEBKSA-O
XLogP7.26
TPSA65.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium?
The IUPAC name of aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium (CID 123957549) is aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium.
What is the SMILES notation for aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium?
The canonical SMILES for aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium is CCC[N+](/C=N/c1c(C)cc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C#N)=C\N.
What is the InChIKey of aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium?
The InChIKey is JNZPUECUXCAJFT-QFVHSEBKSA-O. The full InChI is InChI=1S/C23H20Cl3F3N4/c1-3-6-33(12-31)13-32-22-14(2)7-15(8-17(22)11-30)4-5-18(23(27,28)29)16-9-19(24)21(26)20(25)10-16/h4-5,7-10,12-13,18,31H,3,6H2,1-2H3/p+1/b5-4?,32-13+.
What are the key properties of aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium?
aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium has a molecular weight of 516.80 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[[2-cyano-6-methyl-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-propylazanium is sourced from PubChem (CID 123957549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).