1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium

C39H49N2+ — CID 123148078

IUPAC1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(C)c2ccccc2C2=[N+](CCN2c2c(C3CCCC3)cc(-c3ccccc3)cc2C2CCCC2)C1(C)CC
InChIInChI=1S/C39H49N2/c1-5-38(3)35-23-15-14-22-32(35)37-40(24-25-41(37)39(38,4)6-2)36-33(29-18-10-11-19-29)26-31(28-16-8-7-9-17-28)27-34(36)30-20-12-13-21-30/h7-9,14-17,22-23,26-27,29-30H,5-6,10-13,18-21,24-25H2,1-4H3/q+1
InChIKeySDVLAWIPONNGSN-UHFFFAOYSA-N
MW545.84 g/mol
LogP9.80
Rot. Bonds6

About 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium

1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123148078) has the molecular formula C39H49N2+ and a molecular weight of 545.84 g/mol. Its IUPAC name is 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
PubChem CID123148078
Molecular FormulaC39H49N2+
Molecular Weight545.84 g/mol
Exact Mass545.39
IUPAC Name1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(C)c2ccccc2C2=[N+](CCN2c2c(C3CCCC3)cc(-c3ccccc3)cc2C2CCCC2)C1(C)CC
InChIInChI=1S/C39H49N2/c1-5-38(3)35-23-15-14-22-32(35)37-40(24-25-41(37)39(38,4)6-2)36-33(29-18-10-11-19-29)26-31(28-16-8-7-9-17-28)27-34(36)30-20-12-13-21-30/h7-9,14-17,22-23,26-27,29-30H,5-6,10-13,18-21,24-25H2,1-4H3/q+1
InChIKeySDVLAWIPONNGSN-UHFFFAOYSA-N
XLogP9.80
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.84
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
CID 123745859
11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
CID 123357911
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-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
1-cyclobutyl-2-phenylbenzene
CID 23453799
12-[4-(4-butylcyclohexyl)-2-cyclohexyldibenzothiophen-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123521946
12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
CID 89375238
CID 89375238
1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123981776
N-[4-(4-cyclohexylphenyl)phenyl]-N-[4-[2,5-diphenyl-4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 176611487
N,N-bis(4-cyclohexylphenyl)-9,9-dimethyl-5-(4-phenylphenyl)fluoren-2-amine
CID 168738594

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium (CID 123148078) is 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium is CCC1(C)c2ccccc2C2=[N+](CCN2c2c(C3CCCC3)cc(-c3ccccc3)cc2C2CCCC2)C1(C)CC.
What is the InChIKey of 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is SDVLAWIPONNGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N2/c1-5-38(3)35-23-15-14-22-32(35)37-40(24-25-41(37)39(38,4)6-2)36-33(29-18-10-11-19-29)26-31(28-16-8-7-9-17-28)27-34(36)30-20-12-13-21-30/h7-9,14-17,22-23,26-27,29-30H,5-6,10-13,18-21,24-25H2,1-4H3/q+1.
What are the key properties of 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium?
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 545.84 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123148078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).