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

C18H17N2+ — CID 54063105

IUPAC4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESC[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21
InChIInChI=1S/C18H16N2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14/h2-13,19H,1H3/p+1
InChIKeyMBCPUHGTZYUFCI-UHFFFAOYSA-O
MW261.35 g/mol
LogP3.42
Rot. Bonds2

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

4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline (PubChem CID 54063105) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
PubChem CID54063105
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
SMILESC[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21
InChIInChI=1S/C18H16N2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14/h2-13,19H,1H3/p+1
InChIKeyMBCPUHGTZYUFCI-UHFFFAOYSA-O
XLogP3.42
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174647077
butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174658800
(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
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-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
4-[2-[4-[2-(4-aminophenyl)ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 54470834
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359
(2S)-2-amino-N-[4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]propanamide
CID 66963673
1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 53315592

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline (CID 54063105) is 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline is C[n+]1ccc(C=Cc2ccc(N)cc2)c2ccccc21.
What is the InChIKey of 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is MBCPUHGTZYUFCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2/c1-20-13-12-15(17-4-2-3-5-18(17)20)9-6-14-7-10-16(19)11-8-14/h2-13,19H,1H3/p+1.
What are the key properties of 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline?
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 261.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 54063105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).