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

C48H50N2O+2 — CID 90919421

IUPAC7,7-diethyl-6-[2-[2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]ethyl]-2-pentyl-3-phenyl-6H-benzo[a]quinolizin-5-ium
SMILESCCCCCc1cc2[n+](cc1-c1ccccc1)C(CC[n+]1ccccc1-c1cc3c(cc1C)oc1ccccc13)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C48H50N2O/c1-5-8-10-21-36-31-44-38-23-13-15-24-42(38)48(6-2,7-3)47(50(44)33-41(36)35-19-11-9-12-20-35)27-29-49-28-18-17-25-43(49)39-32-40-37-22-14-16-26-45(37)51-46(40)30-34(39)4/h9,11-20,22-26,28,30-33,47H,5-8,10,21,27,29H2,1-4H3/q+2
InChIKeyCGMMXMQWPLAVFG-UHFFFAOYSA-N
MW670.94 g/mol
LogP11.91
Rot. Bonds11

About 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

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 (PubChem CID 90919421) has the molecular formula C48H50N2O+2 and a molecular weight of 670.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,7-diethyl-6-[2-[2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]ethyl]-2-pentyl-3-phenyl-6H-benzo[a]quinolizin-5-ium
PubChem CID90919421
Molecular FormulaC48H50N2O+2
Molecular Weight670.94 g/mol
Exact Mass670.39
IUPAC Name7,7-diethyl-6-[2-[2-(3-methyldibenzofuran-2-yl)pyridin-1-ium-1-yl]ethyl]-2-pentyl-3-phenyl-6H-benzo[a]quinolizin-5-ium
SMILESCCCCCc1cc2[n+](cc1-c1ccccc1)C(CC[n+]1ccccc1-c1cc3c(cc1C)oc1ccccc13)C(CC)(CC)c1ccccc1-2
InChIInChI=1S/C48H50N2O/c1-5-8-10-21-36-31-44-38-23-13-15-24-42(38)48(6-2,7-3)47(50(44)33-41(36)35-19-11-9-12-20-35)27-29-49-28-18-17-25-43(49)39-32-40-37-22-14-16-26-45(37)51-46(40)30-34(39)4/h9,11-20,22-26,28,30-33,47H,5-8,10,21,27,29H2,1-4H3/q+2
InChIKeyCGMMXMQWPLAVFG-UHFFFAOYSA-N
XLogP11.91
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-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
2,3-diphenyldibenzofuran
CID 12699263
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
4-phenyl-N-[4-[4-(2-phenyldibenzofuran-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 135277321
2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran
CID 143905011
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
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
4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline
CID 158914335
N,4-diphenyl-N-[4-[4-(2-phenyldibenzofuran-3-yl)phenyl]phenyl]aniline
CID 135277320
gold;1-pentyl-2-phenylbenzene
CID 174945702
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1cc2[n+](cc1-c1ccccc1)C(CC[n+]1ccccc1-c1cc3c(cc1C)oc1ccccc13)C(CC)(CC)c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is CGMMXMQWPLAVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N2O/c1-5-8-10-21-36-31-44-38-23-13-15-24-42(38)48(6-2,7-3)47(50(44)33-41(36)35-19-11-9-12-20-35)27-29-49-28-18-17-25-43(49)39-32-40-37-22-14-16-26-45(37)51-46(40)30-34(39)4/h9,11-20,22-26,28,30-33,47H,5-8,10,21,27,29H2,1-4H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 670.94 g/mol, XLogP of 11.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90919421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).