2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one

C24H26NO+ — CID 67731349

IUPAC2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one
SMILESCCC(CC)C(=O)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1
InChIInChI=1S/C24H26NO/c1-4-19(5-2)24(26)21-13-10-18(11-14-21)12-16-22-17-15-20-8-6-7-9-23(20)25(22)3/h6-17,19H,4-5H2,1-3H3/q+1/b16-12+
InChIKeyNVNXYCIKABOITA-FOWTUZBSSA-N
MW344.48 g/mol
LogP5.45
Rot. Bonds6

About 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one

2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one (PubChem CID 67731349) has the molecular formula C24H26NO+ and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one
PubChem CID67731349
Molecular FormulaC24H26NO+
Molecular Weight344.48 g/mol
Exact Mass344.20
IUPAC Name2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one
SMILESCCC(CC)C(=O)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1
InChIInChI=1S/C24H26NO/c1-4-19(5-2)24(26)21-13-10-18(11-14-21)12-16-22-17-15-20-8-6-7-9-23(20)25(22)3/h6-17,19H,4-5H2,1-3H3/q+1/b16-12+
InChIKeyNVNXYCIKABOITA-FOWTUZBSSA-N
XLogP5.45
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one (CID 67731349) is 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one is CCC(CC)C(=O)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.
What is the InChIKey of 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one?
The InChIKey is NVNXYCIKABOITA-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H26NO/c1-4-19(5-2)24(26)21-13-10-18(11-14-21)12-16-22-17-15-20-8-6-7-9-23(20)25(22)3/h6-17,19H,4-5H2,1-3H3/q+1/b16-12+.
What are the key properties of 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one?
2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one has a molecular weight of 344.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one is sourced from PubChem (CID 67731349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).