6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride

C18H14Cl3N — CID 134910613

IUPAC6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride
SMILESC[n+]1ccc(/C=C/c2ccc(Cl)cc2)c2cc(Cl)ccc21.[Cl-]
InChIInChI=1S/C18H14Cl2N.ClH/c1-21-11-10-14(17-12-16(20)8-9-18(17)21)5-2-13-3-6-15(19)7-4-13;/h2-12H,1H3;1H/q+1;/p-1/b5-2+;
InChIKeyYINCAZIMKUTFAP-DPZBITMOSA-M
MW350.68 g/mol
LogP2.15
Rot. Bonds2

About 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride

6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride (PubChem CID 134910613) has the molecular formula C18H14Cl3N and a molecular weight of 350.68 g/mol. Its IUPAC name is 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride.

Molecular Properties

Compound Name6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride
PubChem CID134910613
Molecular FormulaC18H14Cl3N
Molecular Weight350.68 g/mol
Exact Mass349.02
IUPAC Name6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride
SMILESC[n+]1ccc(/C=C/c2ccc(Cl)cc2)c2cc(Cl)ccc21.[Cl-]
InChIInChI=1S/C18H14Cl2N.ClH/c1-21-11-10-14(17-12-16(20)8-9-18(17)21)5-2-13-3-6-15(19)7-4-13;/h2-12H,1H3;1H/q+1;/p-1/b5-2+;
InChIKeyYINCAZIMKUTFAP-DPZBITMOSA-M
XLogP2.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride?
The IUPAC name of 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride (CID 134910613) is 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride.
What is the SMILES notation for 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride?
The canonical SMILES for 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride is C[n+]1ccc(/C=C/c2ccc(Cl)cc2)c2cc(Cl)ccc21.[Cl-].
What is the InChIKey of 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride?
The InChIKey is YINCAZIMKUTFAP-DPZBITMOSA-M. The full InChI is InChI=1S/C18H14Cl2N.ClH/c1-21-11-10-14(17-12-16(20)8-9-18(17)21)5-2-13-3-6-15(19)7-4-13;/h2-12H,1H3;1H/q+1;/p-1/b5-2+;.
What are the key properties of 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride?
6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride has a molecular weight of 350.68 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylquinolin-1-ium chloride is sourced from PubChem (CID 134910613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).