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

C22H28N+ — CID 123670434

IUPAC2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
SMILESC=C1[n+]2ccc(C(C)CC)cc2-c2ccccc2C1(CC)CC
InChIInChI=1S/C22H28N/c1-6-16(4)18-13-14-23-17(5)22(7-2,8-3)20-12-10-9-11-19(20)21(23)15-18/h9-16H,5-8H2,1-4H3/q+1
InChIKeyLARQBGDFBKNTBX-UHFFFAOYSA-N
MW306.47 g/mol
LogP5.70
Rot. Bonds4

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

2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium (PubChem CID 123670434) has the molecular formula C22H28N+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
PubChem CID123670434
Molecular FormulaC22H28N+
Molecular Weight306.47 g/mol
Exact Mass306.22
IUPAC Name2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
SMILESC=C1[n+]2ccc(C(C)CC)cc2-c2ccccc2C1(CC)CC
InChIInChI=1S/C22H28N/c1-6-16(4)18-13-14-23-17(5)22(7-2,8-3)20-12-10-9-11-19(20)21(23)15-18/h9-16H,5-8H2,1-4H3/q+1
InChIKeyLARQBGDFBKNTBX-UHFFFAOYSA-N
XLogP5.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium with MolForge

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Related Compounds

2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563
3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium
CID 123306134
7,7-diethyl-9,9,11,11-tetramethyl-6-methylidene-10H-indeno[5,6-a]quinolizin-5-ium
CID 123607172
2-(diiodomethyl)-9,9-diethylfluorene
CID 142719764
9-ethyl-9-propylfluorene
CID 123584741
(9-ethylfluoren-9-yl)methanethiol
CID 167224564
9-ethyl-9-propan-2-ylfluorene
CID 142424661
2,7-di(butan-2-yl)-9,9-bis(prop-2-enyl)fluorene
CID 178181302
CID 173482166
CID 173482166
9,9-diethylfluoren-2-ol
CID 163996675
2-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluorene
CID 21028071
9-ethyl-2-[9-ethyl-9-(3-methylpentyl)fluoren-2-yl]-7-methyl-9-(3-methylpentyl)fluorene
CID 59512850

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium?
The IUPAC name of 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium (CID 123670434) is 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium.
What is the SMILES notation for 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium?
The canonical SMILES for 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium is C=C1[n+]2ccc(C(C)CC)cc2-c2ccccc2C1(CC)CC.
What is the InChIKey of 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium?
The InChIKey is LARQBGDFBKNTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N/c1-6-16(4)18-13-14-23-17(5)22(7-2,8-3)20-12-10-9-11-19(20)21(23)15-18/h9-16H,5-8H2,1-4H3/q+1.
What are the key properties of 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium?
2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium has a molecular weight of 306.47 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123670434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).