2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride

C16H18ClNO2 — CID 14277766

IUPAC2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCC1=C(C)C(=O)C(C(C)c2cccnc2)=C(C)C1=O.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-9-10(2)16(19)14(12(4)15(9)18)11(3)13-6-5-7-17-8-13;/h5-8,11H,1-4H3;1H
InChIKeyUIQKZQYPDBJDHW-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.41
Rot. Bonds2

About 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride

2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride (PubChem CID 14277766) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
PubChem CID14277766
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCC1=C(C)C(=O)C(C(C)c2cccnc2)=C(C)C1=O.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-9-10(2)16(19)14(12(4)15(9)18)11(3)13-6-5-7-17-8-13;/h5-8,11H,1-4H3;1H
InChIKeyUIQKZQYPDBJDHW-UHFFFAOYSA-N
XLogP3.41
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-phenylethyl]pyridine
CID 13287121
3-[1-[5-(1-pyridin-3-ylethyl)thiophen-2-yl]ethyl]pyridine
CID 142174825
3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 19043480
3-[(1S)-1-chloroethyl]pyridine;hydrochloride
CID 171991541
(1R)-1-pyridin-3-ylethanamine;hydrochloride
CID 53487230
(1R)-N-methyl-1-pyridin-3-ylethanamine
CID 26248773
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
N-methyl-2-(1-pyridin-3-ylethylamino)ethanesulfonamide
CID 102676086
ethane;methane;3-propan-2-ylpyridine;sulfane
CID 159647027
3-(1-pyridin-3-ylethyl)benzaldehyde
CID 174510753
2-N-(1-pyridin-3-ylethyl)pyrimidine-2,5-diamine
CID 61146602
(1S)-1-phenyl-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 11413502

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The IUPAC name of 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride (CID 14277766) is 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride.
What is the SMILES notation for 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The canonical SMILES for 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride is CC1=C(C)C(=O)C(C(C)c2cccnc2)=C(C)C1=O.Cl.
What is the InChIKey of 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The InChIKey is UIQKZQYPDBJDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.ClH/c1-9-10(2)16(19)14(12(4)15(9)18)11(3)13-6-5-7-17-8-13;/h5-8,11H,1-4H3;1H.
What are the key properties of 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride?
2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride is sourced from PubChem (CID 14277766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).