4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

C18H16NO+ — CID 101385219

IUPAC4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)c2ccccc21
InChIInChI=1S/C18H15NO/c1-19-13-12-15(17-4-2-3-5-18(17)19)9-6-14-7-10-16(20)11-8-14/h2-13H,1H3/p+1
InChIKeyUNNQCBSNJPSJHQ-UHFFFAOYSA-O
MW262.33 g/mol
LogP2.37
Rot. Bonds1

About 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 101385219) has the molecular formula C18H16NO+ and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID101385219
Molecular FormulaC18H16NO+
Molecular Weight262.33 g/mol
Exact Mass262.12
IUPAC Name4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)c2ccccc21
InChIInChI=1S/C18H15NO/c1-19-13-12-15(17-4-2-3-5-18(17)19)9-6-14-7-10-16(20)11-8-14/h2-13H,1H3/p+1
InChIKeyUNNQCBSNJPSJHQ-UHFFFAOYSA-O
XLogP2.37
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101385220
4-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58082024
ethane;4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 91278460
4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 100982111
4-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101346222
4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one
CID 54434134
10-methyl-3-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]acridine-9-carboxylic acid
CID 154266016
anthracene;cyclohexa-2,5-diene-1,4-dione
CID 118268436
ethane;naphthalene-1,4-dione
CID 54088717
cyclohexa-2,5-diene-1,4-dione;phenol
CID 67783364
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 158242497
4-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101385222

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 101385219) is 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is C[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)c2ccccc21.
What is the InChIKey of 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is UNNQCBSNJPSJHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15NO/c1-19-13-12-15(17-4-2-3-5-18(17)19)9-6-14-7-10-16(20)11-8-14/h2-13H,1H3/p+1.
What are the key properties of 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 262.33 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101385219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).