6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride

C23H21ClN2O2 — CID 134111041

IUPAC6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride
SMILESCOc1ccc2nccc(/C=C/c3cc[n+](C)c4ccc(OC)cc34)c2c1.[Cl-]
InChIInChI=1S/C23H21N2O2.ClH/c1-25-13-11-17(21-15-19(27-3)7-9-23(21)25)5-4-16-10-12-24-22-8-6-18(26-2)14-20(16)22;/h4-15H,1-3H3;1H/q+1;/p-1/b5-4+;
InChIKeyDFCGFMBIDWLYRX-FXRZFVDSSA-M
MW392.89 g/mol
LogP1.40
Rot. Bonds4

About 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride

6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride (PubChem CID 134111041) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride.

Molecular Properties

Compound Name6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride
PubChem CID134111041
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride
SMILESCOc1ccc2nccc(/C=C/c3cc[n+](C)c4ccc(OC)cc34)c2c1.[Cl-]
InChIInChI=1S/C23H21N2O2.ClH/c1-25-13-11-17(21-15-19(27-3)7-9-23(21)25)5-4-16-10-12-24-22-8-6-18(26-2)14-20(16)22;/h4-15H,1-3H3;1H/q+1;/p-1/b5-4+;
InChIKeyDFCGFMBIDWLYRX-FXRZFVDSSA-M
XLogP1.40
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-4-[(Z)-2-phenylethenyl]quinoline
CID 54610787
ethane;O-(6-methoxyquinolin-4-yl)hydroxylamine
CID 157043543
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]quinolin-8-ol
CID 3877232
4-tert-butyl-6-methoxyquinoline
CID 58989607
6-methoxyquinoline-4-sulfonic acid
CID 119093175
7-methoxy-4-[(E)-3-phenylprop-1-enyl]quinoline
CID 70913061
4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-7-methoxyquinoline
CID 67626821
1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 53315592
6-methoxy-4-prop-2-enoxyquinoline
CID 86730706
4,7-dimethoxyquinoline
CID 20743716
3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
6-methoxy-4-[(Z)-2-phenylethenyl]quinoline;2,4,6-trinitrophenol
CID 54610786

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride?
The IUPAC name of 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride (CID 134111041) is 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride.
What is the SMILES notation for 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride?
The canonical SMILES for 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride is COc1ccc2nccc(/C=C/c3cc[n+](C)c4ccc(OC)cc34)c2c1.[Cl-].
What is the InChIKey of 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride?
The InChIKey is DFCGFMBIDWLYRX-FXRZFVDSSA-M. The full InChI is InChI=1S/C23H21N2O2.ClH/c1-25-13-11-17(21-15-19(27-3)7-9-23(21)25)5-4-16-10-12-24-22-8-6-18(26-2)14-20(16)22;/h4-15H,1-3H3;1H/q+1;/p-1/b5-4+;.
What are the key properties of 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride?
6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride has a molecular weight of 392.89 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1-methylquinolin-1-ium chloride is sourced from PubChem (CID 134111041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).