(Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium

C24H25F3N5O2+ — CID 144773152

IUPAC(Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium
SMILESCCc1cccc(NC(=O)/[N+](C)=N\N)c1COc1ccc(-c2cccc(C)n2)cc1C(F)(F)F
InChIInChI=1S/C24H24F3N5O2/c1-4-16-8-6-10-21(30-23(33)32(3)31-28)18(16)14-34-22-12-11-17(13-19(22)24(25,26)27)20-9-5-7-15(2)29-20/h5-13,28H,4,14H2,1-3H3,(H,30,33)/p+1
InChIKeyXCRYHRUZRHREPO-UHFFFAOYSA-O
MW472.49 g/mol
LogP5.72
Rot. Bonds6

About (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium

(Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium (PubChem CID 144773152) has the molecular formula C24H25F3N5O2+ and a molecular weight of 472.49 g/mol. Its IUPAC name is (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium.

Molecular Properties

Compound Name(Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium
PubChem CID144773152
Molecular FormulaC24H25F3N5O2+
Molecular Weight472.49 g/mol
Exact Mass472.20
IUPAC Name(Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium
SMILESCCc1cccc(NC(=O)/[N+](C)=N\N)c1COc1ccc(-c2cccc(C)n2)cc1C(F)(F)F
InChIInChI=1S/C24H24F3N5O2/c1-4-16-8-6-10-21(30-23(33)32(3)31-28)18(16)14-34-22-12-11-17(13-19(22)24(25,26)27)20-9-5-7-15(2)29-20/h5-13,28H,4,14H2,1-3H3,(H,30,33)/p+1
InChIKeyXCRYHRUZRHREPO-UHFFFAOYSA-O
XLogP5.72
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium?
The IUPAC name of (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium (CID 144773152) is (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium.
What is the SMILES notation for (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium?
The canonical SMILES for (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium is CCc1cccc(NC(=O)/[N+](C)=N\N)c1COc1ccc(-c2cccc(C)n2)cc1C(F)(F)F.
What is the InChIKey of (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium?
The InChIKey is XCRYHRUZRHREPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24F3N5O2/c1-4-16-8-6-10-21(30-23(33)32(3)31-28)18(16)14-34-22-12-11-17(13-19(22)24(25,26)27)20-9-5-7-15(2)29-20/h5-13,28H,4,14H2,1-3H3,(H,30,33)/p+1.
What are the key properties of (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium?
(Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium has a molecular weight of 472.49 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium is sourced from PubChem (CID 144773152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).