1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium

C45H57N2O+ — CID 123566790

IUPAC1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCCCc1ccc2oc3cc(C4CCCCC4)c(-n4cc[n+]5c4-c4ccccc4C(C)(CC)C5(C)CC)c(C4CCCCC4)c3c2c1
InChIInChI=1S/C45H57N2O/c1-6-9-18-31-25-26-38-36(29-31)41-39(48-38)30-35(32-19-12-10-13-20-32)42(40(41)33-21-14-11-15-22-33)46-27-28-47-43(46)34-23-16-17-24-37(34)44(4,7-2)45(47,5)8-3/h16-17,23-30,32-33H,6-15,18-22H2,1-5H3/q+1
InChIKeyIWJFSQXAUJPPQW-UHFFFAOYSA-N
MW641.96 g/mol
LogP12.58
Rot. Bonds8

About 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium

1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123566790) has the molecular formula C45H57N2O+ and a molecular weight of 641.96 g/mol. Its IUPAC name is 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
PubChem CID123566790
Molecular FormulaC45H57N2O+
Molecular Weight641.96 g/mol
Exact Mass641.45
IUPAC Name1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCCCc1ccc2oc3cc(C4CCCCC4)c(-n4cc[n+]5c4-c4ccccc4C(C)(CC)C5(C)CC)c(C4CCCCC4)c3c2c1
InChIInChI=1S/C45H57N2O/c1-6-9-18-31-25-26-38-36(29-31)41-39(48-38)30-35(32-19-12-10-13-20-32)42(40(41)33-21-14-11-15-22-33)46-27-28-47-43(46)34-23-16-17-24-37(34)44(4,7-2)45(47,5)8-3/h16-17,23-30,32-33H,6-15,18-22H2,1-5H3/q+1
InChIKeyIWJFSQXAUJPPQW-UHFFFAOYSA-N
XLogP12.58
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.96
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123993210
1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123956917
5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123633687
1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123981776
9-butyl-15,16-diethyl-15,16-dimethyl-14-azoniahexacyclo[18.2.2.02,19.04,17.05,14.06,11]tetracosa-2(19),3,5(14),6(11),7,9,12,17-octaene
CID 123855583
12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123815500
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
15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
CID 123902878
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123148078
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-(8-cyclohexylnaphthalen-1-yl)-N-(4-dibenzofuran-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]aniline
CID 170302878
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213

Frequently Asked Questions

What is the IUPAC name of 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium (CID 123566790) is 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium is CCCCc1ccc2oc3cc(C4CCCCC4)c(-n4cc[n+]5c4-c4ccccc4C(C)(CC)C5(C)CC)c(C4CCCCC4)c3c2c1.
What is the InChIKey of 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is IWJFSQXAUJPPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N2O/c1-6-9-18-31-25-26-38-36(29-31)41-39(48-38)30-35(32-19-12-10-13-20-32)42(40(41)33-21-14-11-15-22-33)46-27-28-47-43(46)34-23-16-17-24-37(34)44(4,7-2)45(47,5)8-3/h16-17,23-30,32-33H,6-15,18-22H2,1-5H3/q+1.
What are the key properties of 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 641.96 g/mol, XLogP of 12.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123566790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).