5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium

C47H58N4+2 — CID 123940597

IUPAC5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CC)c2ccccc2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C1c1ccccc1N1C=C[N+](CC)(CC)C1C
InChIInChI=1S/C47H58N4/c1-10-47(11-2)42-25-19-17-23-38(42)46-49(44-40(33(5)6)31-37(32-41(44)34(7)8)36-21-15-14-16-22-36)27-28-50(46)45(47)39-24-18-20-26-43(39)48-29-30-51(12-3,13-4)35(48)9/h14-35,45H,10-13H2,1-9H3/q+2
InChIKeyUAJLVQPZXZNFTO-UHFFFAOYSA-N
MW679.01 g/mol
LogP11.50
Rot. Bonds10

About 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium

5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123940597) has the molecular formula C47H58N4+2 and a molecular weight of 679.01 g/mol. Its IUPAC name is 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium
PubChem CID123940597
Molecular FormulaC47H58N4+2
Molecular Weight679.01 g/mol
Exact Mass678.47
IUPAC Name5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CC)c2ccccc2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C1c1ccccc1N1C=C[N+](CC)(CC)C1C
InChIInChI=1S/C47H58N4/c1-10-47(11-2)42-25-19-17-23-38(42)46-49(44-40(33(5)6)31-37(32-41(44)34(7)8)36-21-15-14-16-22-36)27-28-50(46)45(47)39-24-18-20-26-43(39)48-29-30-51(12-3,13-4)35(48)9/h14-35,45H,10-13H2,1-9H3/q+2
InChIKeyUAJLVQPZXZNFTO-UHFFFAOYSA-N
XLogP11.50
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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-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
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
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
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]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
CID 123858598
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
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
2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-(2,6-diphenylphenyl)-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium
CID 161217946
2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenol
CID 171438742
8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine
CID 158745457

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium (CID 123940597) is 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium is CCC1(CC)c2ccccc2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C1c1ccccc1N1C=C[N+](CC)(CC)C1C.
What is the InChIKey of 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is UAJLVQPZXZNFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N4/c1-10-47(11-2)42-25-19-17-23-38(42)46-49(44-40(33(5)6)31-37(32-41(44)34(7)8)36-21-15-14-16-22-36)27-28-50(46)45(47)39-24-18-20-26-43(39)48-29-30-51(12-3,13-4)35(48)9/h14-35,45H,10-13H2,1-9H3/q+2.
What are the key properties of 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium?
5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 679.01 g/mol, XLogP of 11.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-diethyl-2-methyl-2H-imidazol-3-ium-1-yl)phenyl]-6,6-diethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123940597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).