1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium

C28H35N2+ — CID 123858598

IUPAC1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
SMILESCCC1(CC)C=Cc2ccccc2-c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]21
InChIInChI=1S/C28H35N2/c1-7-28(8-2)17-16-22-12-9-10-13-25(22)27-29(18-19-30(27)28)26-23(20(3)4)14-11-15-24(26)21(5)6/h9-21H,7-8H2,1-6H3/q+1
InChIKeyXIYXLNUROYXPNP-UHFFFAOYSA-N
MW399.60 g/mol
LogP7.22
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium

1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium (PubChem CID 123858598) has the molecular formula C28H35N2+ and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
PubChem CID123858598
Molecular FormulaC28H35N2+
Molecular Weight399.60 g/mol
Exact Mass399.28
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
SMILESCCC1(CC)C=Cc2ccccc2-c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]21
InChIInChI=1S/C28H35N2/c1-7-28(8-2)17-16-22-12-9-10-13-25(22)27-29(18-19-30(27)28)26-23(20(3)4)14-11-15-24(26)21(5)6/h9-21H,7-8H2,1-6H3/q+1
InChIKeyXIYXLNUROYXPNP-UHFFFAOYSA-N
XLogP7.22
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 57.22
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-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123927657
5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123633687
5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium
CID 123301544
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123918069
1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
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
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide
CID 46189433
CID 139142727
CID 139142727
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123158587
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-tetrafluorosilanuide;toluene
CID 139102233
8,8-diethyl-5-phenylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123627988

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium (CID 123858598) is 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium is CCC1(CC)C=Cc2ccccc2-c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]21.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium?
The InChIKey is XIYXLNUROYXPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N2/c1-7-28(8-2)17-16-22-12-9-10-13-25(22)27-29(18-19-30(27)28)26-23(20(3)4)14-11-15-24(26)21(5)6/h9-21H,7-8H2,1-6H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium?
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium has a molecular weight of 399.60 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium is sourced from PubChem (CID 123858598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).