1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium

C28H37N2+ — CID 123927657

IUPAC1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CC)C(C)c2ccccc2-c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]21
InChIInChI=1S/C28H37N2/c1-8-28(9-2)21(7)24-13-10-11-14-25(24)27-29(17-18-30(27)28)26-22(19(3)4)15-12-16-23(26)20(5)6/h10-21H,8-9H2,1-7H3/q+1
InChIKeyVURPIPSSPBZKJU-UHFFFAOYSA-N
MW401.62 g/mol
LogP7.31
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium

1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123927657) has the molecular formula C28H37N2+ and a molecular weight of 401.62 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
PubChem CID123927657
Molecular FormulaC28H37N2+
Molecular Weight401.62 g/mol
Exact Mass401.30
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CC)C(C)c2ccccc2-c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]21
InChIInChI=1S/C28H37N2/c1-8-28(9-2)21(7)24-13-10-11-14-25(24)27-29(17-18-30(27)28)26-22(19(3)4)15-12-16-23(26)20(5)6/h10-21H,8-9H2,1-7H3/q+1
InChIKeyVURPIPSSPBZKJU-UHFFFAOYSA-N
XLogP7.31
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 57.31
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-diethylimidazo[2,1-a][2]benzazepin-4-ium
CID 123858598
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-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
6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
CID 91273331
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
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-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
CID 123334242
CID 139124493
CID 139124493
5-[2,6-di(propan-2-yl)phenyl]-17-[(2R)-2-(3-methyl-3H-cyclopenta[b][1]benzofuran-2-yl)propyl]-5,14-diaza-2,17-diazoniahexacyclo[11.11.0.02,6.07,12.014,18.019,24]tetracosa-2(6),3,7,9,11,15,17,19,21,23-decaene
CID 174098286
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
CID 11297642
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123158587

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium (CID 123927657) is 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium is CCC1(CC)C(C)c2ccccc2-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-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is VURPIPSSPBZKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2/c1-8-28(9-2)21(7)24-13-10-11-14-25(24)27-29(17-18-30(27)28)26-22(19(3)4)15-12-16-23(26)20(5)6/h10-21H,8-9H2,1-7H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium?
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 401.62 g/mol, XLogP of 7.31, 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-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123927657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).