9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium

C52H72N2+2 — CID 123198924

IUPAC9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
SMILESCCCCc1ccc2c(c1)C(CC)(CC[n+]1cc3c(cc1-c1cc4c(cc1C)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)C(C)(CC)[n+]1ccccc1-2
InChIInChI=1S/C52H72N2/c1-14-17-20-37-22-23-38-40(32-37)52(16-3,51(13,15-2)54-29-19-18-21-45(38)54)28-30-53-35-44-43(49(9,10)26-27-50(44,11)12)34-46(53)39-33-42-41(31-36(39)4)47(5,6)24-25-48(42,7)8/h18-19,21-23,29,31-35H,14-17,20,24-28,30H2,1-13H3/q+2
InChIKeyCBILIAYUUKYSIO-UHFFFAOYSA-N
MW725.16 g/mol
LogP12.82
Rot. Bonds9

About 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium

9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium (PubChem CID 123198924) has the molecular formula C52H72N2+2 and a molecular weight of 725.16 g/mol. Its IUPAC name is 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
PubChem CID123198924
Molecular FormulaC52H72N2+2
Molecular Weight725.16 g/mol
Exact Mass724.57
IUPAC Name9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
SMILESCCCCc1ccc2c(c1)C(CC)(CC[n+]1cc3c(cc1-c1cc4c(cc1C)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)C(C)(CC)[n+]1ccccc1-2
InChIInChI=1S/C52H72N2/c1-14-17-20-37-22-23-38-40(32-37)52(16-3,51(13,15-2)54-29-19-18-21-45(38)54)28-30-53-35-44-43(49(9,10)26-27-50(44,11)12)34-46(53)39-33-42-41(31-36(39)4)47(5,6)24-25-48(42,7)8/h18-19,21-23,29,31-35H,14-17,20,24-28,30H2,1-13H3/q+2
InChIKeyCBILIAYUUKYSIO-UHFFFAOYSA-N
XLogP12.82
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.16
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium with MolForge

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Launch Full Analysis

Related Compounds

2-butyl-6,7-diethyl-7-[3-[2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-4-phenylpyridin-1-ium-1-yl]propyl]-6-methylbenzo[a]quinolizin-5-ium
CID 123757910
9-butyl-7-[1-[2-(2,5-dimethyl-4-phenylphenyl)pyridin-1-ium-1-yl]propan-2-yl]-6,7-diethyl-6-methylbenzo[a]quinolizin-5-ium
CID 123649214
5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene
CID 123775962
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
3-(2-butylphenyl)-7-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2,6-dimethylbenzo[a]quinolizin-5-ium
CID 91322756
6-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 23002530
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
6-butyl-9,10-diethyl-1,9,10-trimethylphenanthrene
CID 91539590
2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
CID 123354635

Frequently Asked Questions

What is the IUPAC name of 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium?
The IUPAC name of 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium (CID 123198924) is 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium.
What is the SMILES notation for 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium?
The canonical SMILES for 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium is CCCCc1ccc2c(c1)C(CC)(CC[n+]1cc3c(cc1-c1cc4c(cc1C)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)C(C)(CC)[n+]1ccccc1-2.
What is the InChIKey of 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium?
The InChIKey is CBILIAYUUKYSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N2/c1-14-17-20-37-22-23-38-40(32-37)52(16-3,51(13,15-2)54-29-19-18-21-45(38)54)28-30-53-35-44-43(49(9,10)26-27-50(44,11)12)34-46(53)39-33-42-41(31-36(39)4)47(5,6)24-25-48(42,7)8/h18-19,21-23,29,31-35H,14-17,20,24-28,30H2,1-13H3/q+2.
What are the key properties of 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium?
9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium has a molecular weight of 725.16 g/mol, XLogP of 12.82, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123198924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).