2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium

C18H22N+ — CID 123437847

IUPAC2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
SMILESCC1Cc2ccccc2-c2cc(C(C)(C)C)cc[n+]21
InChIInChI=1S/C18H22N/c1-13-11-14-7-5-6-8-16(14)17-12-15(18(2,3)4)9-10-19(13)17/h5-10,12-13H,11H2,1-4H3/q+1
InChIKeyYFSKDKDFCZHVIX-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.06
Rot. Bonds

About 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium

2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium (PubChem CID 123437847) has the molecular formula C18H22N+ and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
PubChem CID123437847
Molecular FormulaC18H22N+
Molecular Weight252.38 g/mol
Exact Mass252.17
IUPAC Name2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium
SMILESCC1Cc2ccccc2-c2cc(C(C)(C)C)cc[n+]21
InChIInChI=1S/C18H22N/c1-13-11-14-7-5-6-8-16(14)17-12-15(18(2,3)4)9-10-19(13)17/h5-10,12-13H,11H2,1-4H3/q+1
InChIKeyYFSKDKDFCZHVIX-UHFFFAOYSA-N
XLogP4.06
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.06
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

Triprolidine
CID 5282443
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
5,5'-Dimethyl-2,2'-bipyridyl
CID 15664
Azatadine
CID 19861
Triprolidine Hydrochloride Anhydrous
CID 5702129
4-Methylquinoline
CID 10285
2-(3-Phenylpropyl)Pyridine
CID 459494
Lauryl Isoquinolinium Bromide
CID 7132
4,4'-Dimethyl-2,2'-bipyridine
CID 14338
2,3'-Bipyridine
CID 11389
3-Methylquinoline
CID 11926

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium?
The IUPAC name of 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium (CID 123437847) is 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium.
What is the SMILES notation for 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium?
The canonical SMILES for 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium is CC1Cc2ccccc2-c2cc(C(C)(C)C)cc[n+]21.
What is the InChIKey of 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium?
The InChIKey is YFSKDKDFCZHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N/c1-13-11-14-7-5-6-8-16(14)17-12-15(18(2,3)4)9-10-19(13)17/h5-10,12-13H,11H2,1-4H3/q+1.
What are the key properties of 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium?
2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium has a molecular weight of 252.38 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-6,7-dihydrobenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123437847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).