5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium

C31H43N2+ — CID 123301544

IUPAC5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium
SMILESCCC1(CC)CCc2ccccc2-c2n(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc[n+]21
InChIInChI=1S/C31H43N2/c1-9-31(10-2)16-15-24-13-11-12-14-26(24)30-32(17-18-33(30)31)29-27(22(5)6)19-25(21(3)4)20-28(29)23(7)8/h11-14,17-23H,9-10,15-16H2,1-8H3/q+1
InChIKeyLPMFTAARLCCHFL-UHFFFAOYSA-N
MW443.70 g/mol
LogP8.26
Rot. Bonds6

About 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium

5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium (PubChem CID 123301544) has the molecular formula C31H43N2+ and a molecular weight of 443.70 g/mol. Its IUPAC name is 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium.

Molecular Properties

Compound Name5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium
PubChem CID123301544
Molecular FormulaC31H43N2+
Molecular Weight443.70 g/mol
Exact Mass443.34
IUPAC Name5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium
SMILESCCC1(CC)CCc2ccccc2-c2n(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc[n+]21
InChIInChI=1S/C31H43N2/c1-9-31(10-2)16-15-24-13-11-12-14-26(24)30-32(17-18-33(30)31)29-27(22(5)6)19-25(21(3)4)20-28(29)23(7)8/h11-14,17-23H,9-10,15-16H2,1-8H3/q+1
InChIKeyLPMFTAARLCCHFL-UHFFFAOYSA-N
XLogP8.26
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.70
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123158587
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
CID 123858598
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123927657
5,5-diethyl-12-methyl-17-propan-2-yl-1-aza-4-azoniapentacyclo[9.7.2.04,19.07,20.013,18]icosa-2,4(19),7(20),8,10,13(18),14,16-octaene
CID 123631508
4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole
CID 159928089
5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123633687
1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]
CID 140782067
1-(2,6-diphenyl-4-propan-2-ylphenyl)-8-fluoro-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123227534
8,8-diethyl-5-phenyl-9,10-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
CID 90962561
1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
CID 158108447
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium?
The IUPAC name of 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium (CID 123301544) is 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium.
What is the SMILES notation for 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium?
The canonical SMILES for 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium is CCC1(CC)CCc2ccccc2-c2n(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc[n+]21.
What is the InChIKey of 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium?
The InChIKey is LPMFTAARLCCHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N2/c1-9-31(10-2)16-15-24-13-11-12-14-26(24)30-32(17-18-33(30)31)29-27(22(5)6)19-25(21(3)4)20-28(29)23(7)8/h11-14,17-23H,9-10,15-16H2,1-8H3/q+1.
What are the key properties of 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium?
5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium has a molecular weight of 443.70 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium is sourced from PubChem (CID 123301544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).