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

C22H25N2O2+ — CID 174658800

IUPACbutanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESCCCC(=O)O.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21
InChIInChI=1S/C18H16N2.C4H8O2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14;1-2-3-4(5)6/h2-13,19H,1H3;2-3H2,1H3,(H,5,6)/p+1
InChIKeyVFUOYIXZSPYNAW-UHFFFAOYSA-O
MW349.45 g/mol
LogP4.29
Rot. Bonds4

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

butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline (PubChem CID 174658800) has the molecular formula C22H25N2O2+ and a molecular weight of 349.45 g/mol. Its IUPAC name is butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound Namebutanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
PubChem CID174658800
Molecular FormulaC22H25N2O2+
Molecular Weight349.45 g/mol
Exact Mass349.19
IUPAC Namebutanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESCCCC(=O)O.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21
InChIInChI=1S/C18H16N2.C4H8O2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14;1-2-3-4(5)6/h2-13,19H,1H3;2-3H2,1H3,(H,5,6)/p+1
InChIKeyVFUOYIXZSPYNAW-UHFFFAOYSA-O
XLogP4.29
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174647077
(2S)-2-aminopropanoate;tris(4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline);dichloride
CID 141286330
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
CID 53315504
(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide
CID 66963673
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide;dihydrochloride
CID 66963994
[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate
CID 54248660

Frequently Asked Questions

What is the IUPAC name of butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline (CID 174658800) is butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline is CCCC(=O)O.C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.
What is the InChIKey of butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is VFUOYIXZSPYNAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2.C4H8O2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14;1-2-3-4(5)6/h2-13,19H,1H3;2-3H2,1H3,(H,5,6)/p+1.
What are the key properties of butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 349.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 174658800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).