[4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate

C21H28B2F8N2 — CID 75086882

IUPAC[4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate
SMILESCC/[N+](=C\C=Cc1ccccc1)c1ccc([N+](C)(C)CC)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C21H28N2.2BF4/c1-5-22(18-10-13-19-11-8-7-9-12-19)20-14-16-21(17-15-20)23(3,4)6-2;2*2-1(3,4)5/h7-18H,5-6H2,1-4H3;;/q+2;2*-1/b13-10?,22-18+;;
InChIKeyMKTFTTZXZMNOTM-OYJFWVHMSA-N
MW482.08 g/mol
LogP7.32
Rot. Bonds6

About [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate

[4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate (PubChem CID 75086882) has the molecular formula C21H28B2F8N2 and a molecular weight of 482.08 g/mol. Its IUPAC name is [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate.

Molecular Properties

Compound Name[4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate
PubChem CID75086882
Molecular FormulaC21H28B2F8N2
Molecular Weight482.08 g/mol
Exact Mass482.23
IUPAC Name[4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate
SMILESCC/[N+](=C\C=Cc1ccccc1)c1ccc([N+](C)(C)CC)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C21H28N2.2BF4/c1-5-22(18-10-13-19-11-8-7-9-12-19)20-14-16-21(17-15-20)23(3,4)6-2;2*2-1(3,4)5/h7-18H,5-6H2,1-4H3;;/q+2;2*-1/b13-10?,22-18+;;
InChIKeyMKTFTTZXZMNOTM-OYJFWVHMSA-N
XLogP7.32
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.08
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate 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 [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate?
The IUPAC name of [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate (CID 75086882) is [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate.
What is the SMILES notation for [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate?
The canonical SMILES for [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate is CC/[N+](=C\C=Cc1ccccc1)c1ccc([N+](C)(C)CC)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate?
The InChIKey is MKTFTTZXZMNOTM-OYJFWVHMSA-N. The full InChI is InChI=1S/C21H28N2.2BF4/c1-5-22(18-10-13-19-11-8-7-9-12-19)20-14-16-21(17-15-20)23(3,4)6-2;2*2-1(3,4)5/h7-18H,5-6H2,1-4H3;;/q+2;2*-1/b13-10?,22-18+;;.
What are the key properties of [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate?
[4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate has a molecular weight of 482.08 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cinnamylidene(ethyl)azaniumyl]phenyl]-ethyl-dimethylazanium ditetrafluoroborate is sourced from PubChem (CID 75086882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).