6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium

C18H15ClN+ — CID 134910374

IUPAC6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C18H15ClN/c1-20-12-11-15(8-7-14-5-3-2-4-6-14)17-13-16(19)9-10-18(17)20/h2-13H,1H3/q+1/b8-7+
InChIKeyDRDAJWDHGISHBR-BQYQJAHWSA-N
MW280.78 g/mol
LogP4.49
Rot. Bonds2

About 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium

6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium (PubChem CID 134910374) has the molecular formula C18H15ClN+ and a molecular weight of 280.78 g/mol. Its IUPAC name is 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium.

Molecular Properties

Compound Name6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium
PubChem CID134910374
Molecular FormulaC18H15ClN+
Molecular Weight280.78 g/mol
Exact Mass280.09
IUPAC Name6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C18H15ClN/c1-20-12-11-15(8-7-14-5-3-2-4-6-14)17-13-16(19)9-10-18(17)20/h2-13H,1H3/q+1/b8-7+
InChIKeyDRDAJWDHGISHBR-BQYQJAHWSA-N
XLogP4.49
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride
CID 134910613
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
CID 53315504
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322
1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 53315592
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium?
The IUPAC name of 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium (CID 134910374) is 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium.
What is the SMILES notation for 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium?
The canonical SMILES for 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium is C[n+]1ccc(/C=C/c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium?
The InChIKey is DRDAJWDHGISHBR-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15ClN/c1-20-12-11-15(8-7-14-5-3-2-4-6-14)17-13-16(19)9-10-18(17)20/h2-13H,1H3/q+1/b8-7+.
What are the key properties of 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium?
6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium has a molecular weight of 280.78 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-4-[(E)-2-phenylethenyl]quinolin-1-ium is sourced from PubChem (CID 134910374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).