7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium

C17H20N+ — CID 168990372

IUPAC7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium
SMILESC=C/C=C\c1c(C)c(C)c2ccc[n+](C)c2c1C
InChIInChI=1S/C17H20N/c1-6-7-9-15-12(2)13(3)16-10-8-11-18(5)17(16)14(15)4/h6-11H,1H2,2-5H3/q+1/b9-7-
InChIKeyVMESNILDJQOYNF-CLFYSBASSA-N
MW238.35 g/mol
LogP3.79
Rot. Bonds2

About 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium

7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium (PubChem CID 168990372) has the molecular formula C17H20N+ and a molecular weight of 238.35 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium
PubChem CID168990372
Molecular FormulaC17H20N+
Molecular Weight238.35 g/mol
Exact Mass238.16
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium
SMILESC=C/C=C\c1c(C)c(C)c2ccc[n+](C)c2c1C
InChIInChI=1S/C17H20N/c1-6-7-9-15-12(2)13(3)16-10-8-11-18(5)17(16)14(15)4/h6-11H,1H2,2-5H3/q+1/b9-7-
InChIKeyVMESNILDJQOYNF-CLFYSBASSA-N
XLogP3.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione
CID 126698526
1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium
CID 123562585
7-[(1Z)-buta-1,3-dienyl]-5,6-dimethyl-8-propan-2-ylquinoline;ethane
CID 143285239
9-[(1Z)-buta-1,3-dienyl]-10-methyl-2-prop-1-en-2-ylphenanthrene
CID 143761267
ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium
CID 158329451
2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane
CID 142171523
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
3-[(1Z)-buta-1,3-dienyl]-2-methyl-6H-furo[3,2-c]carbazole
CID 155417425
2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane
CID 145283803
4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one
CID 139393005
3-[(1Z)-buta-1,3-dienyl]-2-methylbenzo[f][1]benzothiole
CID 138493789
3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline
CID 126516522

Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium (CID 168990372) is 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium is C=C/C=C\c1c(C)c(C)c2ccc[n+](C)c2c1C.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium?
The InChIKey is VMESNILDJQOYNF-CLFYSBASSA-N. The full InChI is InChI=1S/C17H20N/c1-6-7-9-15-12(2)13(3)16-10-8-11-18(5)17(16)14(15)4/h6-11H,1H2,2-5H3/q+1/b9-7-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium?
7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium has a molecular weight of 238.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-1,5,6,8-tetramethylquinolin-1-ium is sourced from PubChem (CID 168990372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).