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

C33H37N2O+ — CID 123158587

IUPAC1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CC)Cc2ccccc2-c2n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)cc[n+]21
InChIInChI=1S/C33H37N2O/c1-7-33(8-2)20-23-13-9-10-14-24(23)32-34(17-18-35(32)33)30-26(21(3)4)19-27-25-15-11-12-16-28(25)36-31(27)29(30)22(5)6/h9-19,21-22H,7-8,20H2,1-6H3/q+1
InChIKeyVPXWHPRBOLRUNM-UHFFFAOYSA-N
MW477.67 g/mol
LogP8.65
Rot. Bonds5

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

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123158587) has the molecular formula C33H37N2O+ and a molecular weight of 477.67 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
PubChem CID123158587
Molecular FormulaC33H37N2O+
Molecular Weight477.67 g/mol
Exact Mass477.29
IUPAC Name1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CC)Cc2ccccc2-c2n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)cc[n+]21
InChIInChI=1S/C33H37N2O/c1-7-33(8-2)20-23-13-9-10-14-24(23)32-34(17-18-35(32)33)30-26(21(3)4)19-27-25-15-11-12-16-28(25)36-31(27)29(30)22(5)6/h9-19,21-22H,7-8,20H2,1-6H3/q+1
InChIKeyVPXWHPRBOLRUNM-UHFFFAOYSA-N
XLogP8.65
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-diethyl-1-[2,4,6-tri(propan-2-yl)phenyl]-6,7-dihydroimidazo[2,1-a][2]benzazepin-4-ium
CID 123301544
7-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-25-[2,6-di(propan-2-yl)phenyl]-2-methylidene-7,25-diaza-4,28-diazoniahexacyclo[15.11.0.04,8.09,14.018,23.024,28]octacosa-4(8),5,9,11,13,18,20,22,24(28),26-decaene
CID 170034910
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
3-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-2,4-di(propan-2-yl)-[1]benzofuro[3,2-b]pyridine;7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine;7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[3,2-b]pyridine;7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine;7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[3,2-c]pyridine;3-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-2,4-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine
CID 160811915
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,2,12-trimethylimidazo[1,2-f]phenanthridin-4-ium
CID 160723478
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
CID 123858598
4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-9-methyl-1,3-di(propan-2-yl)carbazole
CID 159928089
7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine
CID 158101859
4-ethyl-3-methyl-2-propan-2-yldibenzofuran
CID 144782623
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethyl-6-methyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123927657
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium (CID 123158587) is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium is CCC1(CC)Cc2ccccc2-c2n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)cc[n+]21.
What is the InChIKey of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is VPXWHPRBOLRUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N2O/c1-7-33(8-2)20-23-13-9-10-14-24(23)32-34(17-18-35(32)33)30-26(21(3)4)19-27-25-15-11-12-16-28(25)36-31(27)29(30)22(5)6/h9-19,21-22H,7-8,20H2,1-6H3/q+1.
What are the key properties of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium?
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 477.67 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123158587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).