5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium

C33H47N2+ — CID 123633687

IUPAC5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCCCCC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C(C)(CC)C2(C)CC
InChIInChI=1S/C33H47N2/c1-9-12-13-17-25(6)27-20-16-19-26(24(4)5)30(27)34-22-23-35-31(34)28-18-14-15-21-29(28)32(7,10-2)33(35,8)11-3/h14-16,18-25H,9-13,17H2,1-8H3/q+1
InChIKeyOCIWCWRKXKWLGW-UHFFFAOYSA-N
MW471.75 g/mol
LogP9.05
Rot. Bonds9

About 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium

5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123633687) has the molecular formula C33H47N2+ and a molecular weight of 471.75 g/mol. Its IUPAC name is 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
PubChem CID123633687
Molecular FormulaC33H47N2+
Molecular Weight471.75 g/mol
Exact Mass471.37
IUPAC Name5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCCCCC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C(C)(CC)C2(C)CC
InChIInChI=1S/C33H47N2/c1-9-12-13-17-25(6)27-20-16-19-26(24(4)5)30(27)34-22-23-35-31(34)28-18-14-15-21-29(28)32(7,10-2)33(35,8)11-3/h14-16,18-25H,9-13,17H2,1-8H3/q+1
InChIKeyOCIWCWRKXKWLGW-UHFFFAOYSA-N
XLogP9.05
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.75
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5-methylimidazo[2,1-a]isoquinolin-4-ium-6-yl]ethyl]-5-phenyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 123978412
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123927657
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
CID 123858598
5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium
CID 123195981
1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
5,6-diethyl-12-(2-heptan-2-yl-7,7-dimethylcyclohepta-1,3,5-trien-1-yl)-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 91806819
9-[2-[5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methylbenzimidazolo[2,1-a]isoquinolin-7-ium-5-yl]ethyl]-5-propan-2-yl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 123803444
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
5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methyl-5-[3-[3-(3-methyldibenzothiophen-4-yl)isoquinolin-2-ium-2-yl]propyl]benzimidazolo[2,1-a]isoquinolin-7-ium
CID 123728543
1-bromo-2-heptan-2-ylbenzene
CID 59216916
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium
CID 123574868

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium (CID 123633687) is 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium is CCCCCC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C(C)(CC)C2(C)CC.
What is the InChIKey of 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is OCIWCWRKXKWLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N2/c1-9-12-13-17-25(6)27-20-16-19-26(24(4)5)30(27)34-22-23-35-31(34)28-18-14-15-21-29(28)32(7,10-2)33(35,8)11-3/h14-16,18-25H,9-13,17H2,1-8H3/q+1.
What are the key properties of 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 471.75 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123633687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).