4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate

C23H28N2O3 — CID 6442016

IUPAC4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate
SMILESCC(=O)[O-].CCOc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C21H24N2O.C2H4O2/c1-5-24-17-12-10-16(11-13-17)22-15-14-20-21(2,3)18-8-6-7-9-19(18)23(20)4;1-2(3)4/h6-15H,5H2,1-4H3;1H3,(H,3,4)
InChIKeyKYHAWQRSSYHRBB-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.47
Rot. Bonds5

About 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate

4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate (PubChem CID 6442016) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate.

Molecular Properties

Compound Name4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate
PubChem CID6442016
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate
SMILESCC(=O)[O-].CCOc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C21H24N2O.C2H4O2/c1-5-24-17-12-10-16(11-13-17)22-15-14-20-21(2,3)18-8-6-7-9-19(18)23(20)4;1-2(3)4/h6-15H,5H2,1-4H3;1H3,(H,3,4)
InChIKeyKYHAWQRSSYHRBB-UHFFFAOYSA-N
XLogP3.47
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate 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-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate?
The IUPAC name of 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate (CID 6442016) is 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate.
What is the SMILES notation for 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate?
The canonical SMILES for 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate is CC(=O)[O-].CCOc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate?
The InChIKey is KYHAWQRSSYHRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O.C2H4O2/c1-5-24-17-12-10-16(11-13-17)22-15-14-20-21(2,3)18-8-6-7-9-19(18)23(20)4;1-2(3)4/h6-15H,5H2,1-4H3;1H3,(H,3,4).
What are the key properties of 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate?
4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate has a molecular weight of 380.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate is sourced from PubChem (CID 6442016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).