10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium

C47H50N3+ — CID 123667283

IUPAC10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium
SMILESCCCCc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4C(CC)(CCC)C5(C)CC)c3)c2)c1
InChIInChI=1S/C47H50N3/c1-6-10-15-34-25-42(33-49-31-34)41-28-39(27-40(29-41)38-18-14-23-48-32-38)36-17-13-16-35(26-36)37-20-21-44-43(30-37)45-19-11-12-24-50(45)47(9-4,22-7-2)46(44,5)8-3/h11-14,16-21,23-33H,6-10,15,22H2,1-5H3/q+1
InChIKeyZAAYJZMROAOSHL-UHFFFAOYSA-N
MW656.94 g/mol
LogP12.03
Rot. Bonds11

About 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium

10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium (PubChem CID 123667283) has the molecular formula C47H50N3+ and a molecular weight of 656.94 g/mol. Its IUPAC name is 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium
PubChem CID123667283
Molecular FormulaC47H50N3+
Molecular Weight656.94 g/mol
Exact Mass656.40
IUPAC Name10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium
SMILESCCCCc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4C(CC)(CCC)C5(C)CC)c3)c2)c1
InChIInChI=1S/C47H50N3/c1-6-10-15-34-25-42(33-49-31-34)41-28-39(27-40(29-41)38-18-14-23-48-32-38)36-17-13-16-35(26-36)37-20-21-44-43(30-37)45-19-11-12-24-50(45)47(9-4,22-7-2)46(44,5)8-3/h11-14,16-21,23-33H,6-10,15,22H2,1-5H3/q+1
InChIKeyZAAYJZMROAOSHL-UHFFFAOYSA-N
XLogP12.03
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.94
LogP ≤ 512.03
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

6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
10-[3-[3-[3-(3-butylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]-6-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123432091
6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123372235
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123842391
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
10-butyl-6,6,7-triethyl-3-fluoro-7-methylbenzo[a]quinolizin-5-ium
CID 123226875
6,7-diethyl-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
3-(3-propylphenyl)pyridine
CID 69055272
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
2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium
CID 123461105

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium?
The IUPAC name of 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium (CID 123667283) is 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium.
What is the SMILES notation for 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium?
The canonical SMILES for 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium is CCCCc1cncc(-c2cc(-c3cccnc3)cc(-c3cccc(-c4ccc5c(c4)-c4cccc[n+]4C(CC)(CCC)C5(C)CC)c3)c2)c1.
What is the InChIKey of 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium?
The InChIKey is ZAAYJZMROAOSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N3/c1-6-10-15-34-25-42(33-49-31-34)41-28-39(27-40(29-41)38-18-14-23-48-32-38)36-17-13-16-35(26-36)37-20-21-44-43(30-37)45-19-11-12-24-50(45)47(9-4,22-7-2)46(44,5)8-3/h11-14,16-21,23-33H,6-10,15,22H2,1-5H3/q+1.
What are the key properties of 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium?
10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium has a molecular weight of 656.94 g/mol, XLogP of 12.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123667283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).