(E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate

C20H25BF4N2O4 — CID 45050315

IUPAC(E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate
SMILESCC[N+](=C\c1ccc(OC)cc1OC)/N=C/c1ccc(OC)cc1OC.F[B-](F)(F)F
InChIInChI=1S/C20H25N2O4.BF4/c1-6-22(14-16-8-10-18(24-3)12-20(16)26-5)21-13-15-7-9-17(23-2)11-19(15)25-4;2-1(3,4)5/h7-14H,6H2,1-5H3;/q+1;-1/b21-13+,22-14+;
InChIKeyBJGFKEICPRULSV-JKBLJYNNSA-N
MW444.23 g/mol
LogP4.51
Rot. Bonds8

About (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate

(E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate (PubChem CID 45050315) has the molecular formula C20H25BF4N2O4 and a molecular weight of 444.23 g/mol. Its IUPAC name is (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate.

Molecular Properties

Compound Name(E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate
PubChem CID45050315
Molecular FormulaC20H25BF4N2O4
Molecular Weight444.23 g/mol
Exact Mass444.18
IUPAC Name(E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate
SMILESCC[N+](=C\c1ccc(OC)cc1OC)/N=C/c1ccc(OC)cc1OC.F[B-](F)(F)F
InChIInChI=1S/C20H25N2O4.BF4/c1-6-22(14-16-8-10-18(24-3)12-20(16)26-5)21-13-15-7-9-17(23-2)11-19(15)25-4;2-1(3,4)5/h7-14H,6H2,1-5H3;/q+1;-1/b21-13+,22-14+;
InChIKeyBJGFKEICPRULSV-JKBLJYNNSA-N
XLogP4.51
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-methylmethanimine
CID 518060
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropan-2-amine
CID 6901787
2,4-dimethoxy-1-[(1E,3E)-penta-1,3-dienyl]benzene
CID 90326933
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-(2,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)methanimine
CID 10756725
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648
1-(2,4-dimethoxyphenyl)-N-[4-[4-[(2,4-dimethoxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]methanimine
CID 3798775
(Z)-1-(2,4-dimethoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 5413886
1-[(2,4-dimethoxyphenyl)methylideneamino]-2-nitroguanidine
CID 135444547
3-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 21230362

Frequently Asked Questions

What is the IUPAC name of (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate?
The IUPAC name of (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate (CID 45050315) is (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate.
What is the SMILES notation for (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate?
The canonical SMILES for (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate is CC[N+](=C\c1ccc(OC)cc1OC)/N=C/c1ccc(OC)cc1OC.F[B-](F)(F)F.
What is the InChIKey of (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate?
The InChIKey is BJGFKEICPRULSV-JKBLJYNNSA-N. The full InChI is InChI=1S/C20H25N2O4.BF4/c1-6-22(14-16-8-10-18(24-3)12-20(16)26-5)21-13-15-7-9-17(23-2)11-19(15)25-4;2-1(3,4)5/h7-14H,6H2,1-5H3;/q+1;-1/b21-13+,22-14+;.
What are the key properties of (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate?
(E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate has a molecular weight of 444.23 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2,4-dimethoxyphenyl)methylidene-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-ethylazanium tetrafluoroborate is sourced from PubChem (CID 45050315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).