1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium

C41H53N2O+ — CID 123956917

IUPAC1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCCCc1ccc2c(c1)oc1c(-n3cc[n+]4c3-c3ccccc3C(C)(CC)C4(C)CC)c(CC(C)C)cc(CC(C)C)c12
InChIInChI=1S/C41H53N2O/c1-10-13-16-29-19-20-33-35(25-29)44-38-36(33)30(23-27(4)5)26-31(24-28(6)7)37(38)42-21-22-43-39(42)32-17-14-15-18-34(32)40(8,11-2)41(43,9)12-3/h14-15,17-22,25-28H,10-13,16,23-24H2,1-9H3/q+1
InChIKeySWLMUUHVRKZMIK-UHFFFAOYSA-N
MW589.89 g/mol
LogP10.88
Rot. Bonds10

About 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium

1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123956917) has the molecular formula C41H53N2O+ and a molecular weight of 589.89 g/mol. Its IUPAC name is 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
PubChem CID123956917
Molecular FormulaC41H53N2O+
Molecular Weight589.89 g/mol
Exact Mass589.42
IUPAC Name1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCCCc1ccc2c(c1)oc1c(-n3cc[n+]4c3-c3ccccc3C(C)(CC)C4(C)CC)c(CC(C)C)cc(CC(C)C)c12
InChIInChI=1S/C41H53N2O/c1-10-13-16-29-19-20-33-35(25-29)44-38-36(33)30(23-27(4)5)26-31(24-28(6)7)37(38)42-21-22-43-39(42)32-17-14-15-18-34(32)40(8,11-2)41(43,9)12-3/h14-15,17-22,25-28H,10-13,16,23-24H2,1-9H3/q+1
InChIKeySWLMUUHVRKZMIK-UHFFFAOYSA-N
XLogP10.88
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.89
LogP ≤ 510.88
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

1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
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
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-[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
12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123993210
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123158587
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326
10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123842391
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

Frequently Asked Questions

What is the IUPAC name of 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 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) is 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium is CCCCc1ccc2c(c1)oc1c(-n3cc[n+]4c3-c3ccccc3C(C)(CC)C4(C)CC)c(CC(C)C)cc(CC(C)C)c12.
What is the InChIKey of 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is SWLMUUHVRKZMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N2O/c1-10-13-16-29-19-20-33-35(25-29)44-38-36(33)30(23-27(4)5)26-31(24-28(6)7)37(38)42-21-22-43-39(42)32-17-14-15-18-34(32)40(8,11-2)41(43,9)12-3/h14-15,17-22,25-28H,10-13,16,23-24H2,1-9H3/q+1.
What are the key properties of 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 589.89 g/mol, XLogP of 10.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123956917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).