2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride

C24H30ClN3O2 — CID 6441333

IUPAC2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride
SMILESCCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1.[Cl-]
InChIInChI=1S/C24H30N3O2.ClH/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4;/h6-14,17H,5,15-16,19H2,1-4H3;1H/q+1;/p-1/b22-17+;
InChIKeyGTKFSJLRKKMBFK-GDHRODDYSA-M
MW427.98 g/mol
LogP0.87
Rot. Bonds9

About 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride

2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride (PubChem CID 6441333) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride
PubChem CID6441333
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride
SMILESCCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1.[Cl-]
InChIInChI=1S/C24H30N3O2.ClH/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4;/h6-14,17H,5,15-16,19H2,1-4H3;1H/q+1;/p-1/b22-17+;
InChIKeyGTKFSJLRKKMBFK-GDHRODDYSA-M
XLogP0.87
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride?
The IUPAC name of 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride (CID 6441333) is 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride?
The canonical SMILES for 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride is CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)cc1.[Cl-].
What is the InChIKey of 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride?
The InChIKey is GTKFSJLRKKMBFK-GDHRODDYSA-M. The full InChI is InChI=1S/C24H30N3O2.ClH/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4;/h6-14,17H,5,15-16,19H2,1-4H3;1H/q+1;/p-1/b22-17+;.
What are the key properties of 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride?
2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride has a molecular weight of 427.98 g/mol, XLogP of 0.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enoyl]oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 6441333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).