4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium

C67H62N2+2 — CID 123743723

IUPAC4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccccc1-c1cc(-c2cccc(-c4cc(-c5ccccc5)cc(-c5cccc6ccccc56)c4)c2)ccc1C)c1ccccc1-3
InChIInChI=1S/C67H62N2/c1-5-8-21-49-26-20-32-60-59(49)37-40-69-65(6-2)67(7-3,63-33-15-14-30-61(63)66(60)69)38-41-68-39-17-16-34-64(68)62-46-53(36-35-47(62)4)51-27-18-28-52(42-51)55-43-54(48-22-10-9-11-23-48)44-56(45-55)58-31-19-25-50-24-12-13-29-57(50)58/h9-20,22-37,39-40,42-46,65H,5-8,21,38,41H2,1-4H3/q+2
InChIKeyCLXBZCPEZODMAT-UHFFFAOYSA-N
MW895.25 g/mol
LogP16.92
Rot. Bonds13

About 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium

4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123743723) has the molecular formula C67H62N2+2 and a molecular weight of 895.25 g/mol. Its IUPAC name is 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123743723
Molecular FormulaC67H62N2+2
Molecular Weight895.25 g/mol
Exact Mass894.49
IUPAC Name4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium
SMILESCCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccccc1-c1cc(-c2cccc(-c4cc(-c5ccccc5)cc(-c5cccc6ccccc56)c4)c2)ccc1C)c1ccccc1-3
InChIInChI=1S/C67H62N2/c1-5-8-21-49-26-20-32-60-59(49)37-40-69-65(6-2)67(7-3,63-33-15-14-30-61(63)66(60)69)38-41-68-39-17-16-34-64(68)62-46-53(36-35-47(62)4)51-27-18-28-52(42-51)55-43-54(48-22-10-9-11-23-48)44-56(45-55)58-31-19-25-50-24-12-13-29-57(50)58/h9-20,22-37,39-40,42-46,65H,5-8,21,38,41H2,1-4H3/q+2
InChIKeyCLXBZCPEZODMAT-UHFFFAOYSA-N
XLogP16.92
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.25
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium with MolForge

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Launch Full Analysis

Related Compounds

4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914454
4-butyl-9-[2-[1-[5-[3-(3,5-dinaphthalen-1-ylphenyl)phenyl]-2-methylphenyl]isoquinolin-2-ium-2-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914366
4-butyl-9-[[4-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-(1-methylpyridin-1-ium-2-yl)phenyl]methyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123167275
16-butyl-2-[[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]methyl]-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 123258645
[3,5-bis(3-phenylphenyl)phenyl]-[3-[3-[2-[(4-butyl-8,9-diethyl-9H-isoquinolino[1,2-a]isoquinolin-7-ium-8-yl)methyl]isoquinolin-2-ium-1-yl]-4-methylphenyl]phenyl]methanone
CID 123683859
7,7-diethyl-6-[2-[2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]ethyl]-2-pentyl-3-phenyl-6H-benzo[a]quinolizin-5-ium
CID 90919421
2-[2-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium-6-yl]-16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 123151022
11-[3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-tert-butylphenyl)phenyl]phenyl]-8-(3-butyl-6,7-diethyl-6H-benzo[a]quinolizin-5-ium-7-yl)-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 123960873
10-[3-[3-(3-butylphenyl)-5-naphthalen-1-ylphenyl]phenyl]-6,7-diethyl-7-(6-methyl-5,6-dihydrobenzo[c]phenanthren-5-yl)-6H-benzo[a]quinolizin-5-ium
CID 123340141
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole
CID 123625816
3-(2-butylphenyl)-N,4-dimethyl-N-(4-phenylphenyl)aniline
CID 145354364

Frequently Asked Questions

What is the IUPAC name of 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium (CID 123743723) is 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium is CCCCc1cccc2c3[n+](ccc12)C(CC)C(CC)(CC[n+]1ccccc1-c1cc(-c2cccc(-c4cc(-c5ccccc5)cc(-c5cccc6ccccc56)c4)c2)ccc1C)c1ccccc1-3.
What is the InChIKey of 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is CLXBZCPEZODMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H62N2/c1-5-8-21-49-26-20-32-60-59(49)37-40-69-65(6-2)67(7-3,63-33-15-14-30-61(63)66(60)69)38-41-68-39-17-16-34-64(68)62-46-53(36-35-47(62)4)51-27-18-28-52(42-51)55-43-54(48-22-10-9-11-23-48)44-56(45-55)58-31-19-25-50-24-12-13-29-57(50)58/h9-20,22-37,39-40,42-46,65H,5-8,21,38,41H2,1-4H3/q+2.
What are the key properties of 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium?
4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 895.25 g/mol, XLogP of 16.92, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8,9-diethyl-9-[2-[2-[2-methyl-5-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]phenyl]pyridin-1-ium-1-yl]ethyl]-8H-isoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123743723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).