2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate

C23H30N3O4+ — CID 23787086

IUPAC2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2cc[n+](CCN)cc2)cc1
InChIInChI=1S/C23H30N3O4/c1-19(27)29-17-15-26(16-18-30-20(2)28)23-7-5-21(6-8-23)3-4-22-9-12-25(13-10-22)14-11-24/h3-10,12-13H,11,14-18,24H2,1-2H3/q+1
InChIKeyMMWQCGUZIIVCHD-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.04
Rot. Bonds11

About 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate (PubChem CID 23787086) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate
PubChem CID23787086
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2cc[n+](CCN)cc2)cc1
InChIInChI=1S/C23H30N3O4/c1-19(27)29-17-15-26(16-18-30-20(2)28)23-7-5-21(6-8-23)3-4-22-9-12-25(13-10-22)14-11-24/h3-10,12-13H,11,14-18,24H2,1-2H3/q+1
InChIKeyMMWQCGUZIIVCHD-UHFFFAOYSA-N
XLogP2.04
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate (CID 23787086) is 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2cc[n+](CCN)cc2)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate?
The InChIKey is MMWQCGUZIIVCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N3O4/c1-19(27)29-17-15-26(16-18-30-20(2)28)23-7-5-21(6-8-23)3-4-22-9-12-25(13-10-22)14-11-24/h3-10,12-13H,11,14-18,24H2,1-2H3/q+1.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate has a molecular weight of 412.51 g/mol, XLogP of 2.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate is sourced from PubChem (CID 23787086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).