2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline

C21H24N3O2+ — CID 174647077

IUPAC2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESCC(N)C(=O)O.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21
InChIInChI=1S/C18H16N2.C3H7NO2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14;1-2(4)3(5)6/h2-13,19H,1H3;2H,4H2,1H3,(H,5,6)/p+1
InChIKeyJSPUFUZZEZHVIS-UHFFFAOYSA-O
MW350.44 g/mol
LogP2.84
Rot. Bonds3

About 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline

2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline (PubChem CID 174647077) has the molecular formula C21H24N3O2+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound Name2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
PubChem CID174647077
Molecular FormulaC21H24N3O2+
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESCC(N)C(=O)O.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21
InChIInChI=1S/C18H16N2.C3H7NO2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14;1-2(4)3(5)6/h2-13,19H,1H3;2H,4H2,1H3,(H,5,6)/p+1
InChIKeyJSPUFUZZEZHVIS-UHFFFAOYSA-O
XLogP2.84
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline (CID 174647077) is 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline is CC(N)C(=O)O.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.
What is the InChIKey of 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is JSPUFUZZEZHVIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2.C3H7NO2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14;1-2(4)3(5)6/h2-13,19H,1H3;2H,4H2,1H3,(H,5,6)/p+1.
What are the key properties of 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 350.44 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 174647077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).