2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium

C22H28N+ — CID 123556563

IUPAC2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
SMILESC=C1[n+]2ccc(CCCC)cc2-c2ccccc2C1(CC)CC
InChIInChI=1S/C22H28N/c1-5-8-11-18-14-15-23-17(4)22(6-2,7-3)20-13-10-9-12-19(20)21(23)16-18/h9-10,12-16H,4-8,11H2,1-3H3/q+1
InChIKeyLJLUOWQPPQTPOB-UHFFFAOYSA-N
MW306.47 g/mol
LogP5.53
Rot. Bonds5

About 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium

2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium (PubChem CID 123556563) has the molecular formula C22H28N+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
PubChem CID123556563
Molecular FormulaC22H28N+
Molecular Weight306.47 g/mol
Exact Mass306.22
IUPAC Name2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
SMILESC=C1[n+]2ccc(CCCC)cc2-c2ccccc2C1(CC)CC
InChIInChI=1S/C22H28N/c1-5-8-11-18-14-15-23-17(4)22(6-2,7-3)20-13-10-9-12-19(20)21(23)16-18/h9-10,12-16H,4-8,11H2,1-3H3/q+1
InChIKeyLJLUOWQPPQTPOB-UHFFFAOYSA-N
XLogP5.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium
CID 123306134
2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123670434
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326
7,7-diethyl-9,9,11,11-tetramethyl-6-methylidene-10H-indeno[5,6-a]quinolizin-5-ium
CID 123607172
9-ethyl-9-propylfluorene
CID 123584741
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-butyl-7-[7-(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene;2-(9,9-dipropylfluoren-2-yl)-7-[7-[3-[3-[3-[7-[7-(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]propyl]-5-methylphenyl]propyl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene
CID 159560822
(9-ethylfluoren-9-yl)methanethiol
CID 167224564
10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium
CID 123357312
4-butyl-1-(1,2-diethyl-2-methylcyclobutyl)-2-phenylpyridin-1-ium
CID 123759283

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium?
The IUPAC name of 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium (CID 123556563) is 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium.
What is the SMILES notation for 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium?
The canonical SMILES for 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium is C=C1[n+]2ccc(CCCC)cc2-c2ccccc2C1(CC)CC.
What is the InChIKey of 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium?
The InChIKey is LJLUOWQPPQTPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N/c1-5-8-11-18-14-15-23-17(4)22(6-2,7-3)20-13-10-9-12-19(20)21(23)16-18/h9-10,12-16H,4-8,11H2,1-3H3/q+1.
What are the key properties of 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium?
2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium has a molecular weight of 306.47 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123556563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).