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

C21H22ClN2+ — CID 91456994

IUPACN-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
SMILESCN(CCCl)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1
InChIInChI=1S/C21H22ClN2/c1-23(16-15-22)19-11-7-17(8-12-19)9-13-20-14-10-18-5-3-4-6-21(18)24(20)2/h3-14H,15-16H2,1-2H3/q+1
InChIKeyLZOLNRCSTGXYKW-UHFFFAOYSA-N
MW337.87 g/mol
LogP4.51
Rot. Bonds5

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

N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline (PubChem CID 91456994) has the molecular formula C21H22ClN2+ and a molecular weight of 337.87 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
PubChem CID91456994
Molecular FormulaC21H22ClN2+
Molecular Weight337.87 g/mol
Exact Mass337.15
IUPAC NameN-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
SMILESCN(CCCl)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1
InChIInChI=1S/C21H22ClN2/c1-23(16-15-22)19-11-7-17(8-12-19)9-13-20-14-10-18-5-3-4-6-21(18)24(20)2/h3-14H,15-16H2,1-2H3/q+1
InChIKeyLZOLNRCSTGXYKW-UHFFFAOYSA-N
XLogP4.51
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
2-[(E)-2-[4-[1-[4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]phenyl]-2,2-diphenylethenyl]phenyl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 175926944
2-[2-[4-(2,2-dimethoxyethoxy)phenyl]ethenyl]-1-methylquinolin-1-ium iodide
CID 70577732
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one
CID 67731349
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N-(4-ethoxyphenyl)-N-methylaniline
CID 5064077
4-[2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 4088723
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline (CID 91456994) is N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline is CN(CCCl)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline?
The InChIKey is LZOLNRCSTGXYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN2/c1-23(16-15-22)19-11-7-17(8-12-19)9-13-20-14-10-18-5-3-4-6-21(18)24(20)2/h3-14H,15-16H2,1-2H3/q+1.
What are the key properties of N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline?
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline has a molecular weight of 337.87 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 91456994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).