(Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium

C20H23F3N3O2+ — CID 162510666

IUPAC(Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium
SMILESCOCCN(CCOC)c1ccc(C(=[N+]=N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H23F3N3O2/c1-27-13-11-26(12-14-28-2)18-9-5-16(6-10-18)19(25-24)15-3-7-17(8-4-15)20(21,22)23/h3-10,24H,11-14H2,1-2H3/q+1
InChIKeyZLGSLPJXWFWNJO-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.88
Rot. Bonds9

About (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium

(Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium (PubChem CID 162510666) has the molecular formula C20H23F3N3O2+ and a molecular weight of 394.42 g/mol. Its IUPAC name is (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium.

Molecular Properties

Compound Name(Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium
PubChem CID162510666
Molecular FormulaC20H23F3N3O2+
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name(Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium
SMILESCOCCN(CCOC)c1ccc(C(=[N+]=N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H23F3N3O2/c1-27-13-11-26(12-14-28-2)18-9-5-16(6-10-18)19(25-24)15-3-7-17(8-4-15)20(21,22)23/h3-10,24H,11-14H2,1-2H3/q+1
InChIKeyZLGSLPJXWFWNJO-UHFFFAOYSA-N
XLogP3.88
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium?
The IUPAC name of (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium (CID 162510666) is (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium.
What is the SMILES notation for (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium?
The canonical SMILES for (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium is COCCN(CCOC)c1ccc(C(=[N+]=N)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium?
The InChIKey is ZLGSLPJXWFWNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N3O2/c1-27-13-11-26(12-14-28-2)18-9-5-16(6-10-18)19(25-24)15-3-7-17(8-4-15)20(21,22)23/h3-10,24H,11-14H2,1-2H3/q+1.
What are the key properties of (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium?
(Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium has a molecular weight of 394.42 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[[4-[bis(2-methoxyethyl)amino]phenyl]-[4-(trifluoromethyl)phenyl]methylidene]-iminoazanium is sourced from PubChem (CID 162510666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).