10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium

C55H58N+ — CID 123136397

IUPAC10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium
SMILESCC=Cc1ccc2[n+](c1C)C(C#CCC)(CC)C(C)(CC)c1ccc(-c3cccc(-c4cc(-c5cccc(C)c5)cc(-c5cccc(CCCC)c5)c4)c3)cc1-2
InChIInChI=1S/C55H58N/c1-9-14-21-41-22-17-24-44(33-41)49-35-48(43-23-16-20-39(6)32-43)36-50(37-49)46-26-18-25-45(34-46)47-27-29-52-51(38-47)53-30-28-42(19-11-3)40(7)56(53)55(13-5,31-15-10-2)54(52,8)12-4/h11,16-20,22-30,32-38H,9-10,12-14,21H2,1-8H3/q+1
InChIKeyJOCCOOZERNNBCW-UHFFFAOYSA-N
MW733.08 g/mol
LogP14.50
Rot. Bonds10

About 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium

10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium (PubChem CID 123136397) has the molecular formula C55H58N+ and a molecular weight of 733.08 g/mol. Its IUPAC name is 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium
PubChem CID123136397
Molecular FormulaC55H58N+
Molecular Weight733.08 g/mol
Exact Mass732.46
IUPAC Name10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium
SMILESCC=Cc1ccc2[n+](c1C)C(C#CCC)(CC)C(C)(CC)c1ccc(-c3cccc(-c4cc(-c5cccc(C)c5)cc(-c5cccc(CCCC)c5)c4)c3)cc1-2
InChIInChI=1S/C55H58N/c1-9-14-21-41-22-17-24-44(33-41)49-35-48(43-23-16-20-39(6)32-43)36-50(37-49)46-26-18-25-45(34-46)47-27-29-52-51(38-47)53-30-28-42(19-11-3)40(7)56(53)55(13-5,31-15-10-2)54(52,8)12-4/h11,16-20,22-30,32-38H,9-10,12-14,21H2,1-8H3/q+1
InChIKeyJOCCOOZERNNBCW-UHFFFAOYSA-N
XLogP14.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.08
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;1-methyl-3-(3-octylphenyl)benzene
CID 142319117
10-butyl-6-ethenyl-6,7-diethyl-4,7-dimethylbenzo[a]quinolizin-5-ium
CID 123733438
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
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
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
4-(3-butylphenyl)-2,6-dimethylphenol
CID 157070879
[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818572
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium?
The IUPAC name of 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium (CID 123136397) is 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium.
What is the SMILES notation for 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium?
The canonical SMILES for 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium is CC=Cc1ccc2[n+](c1C)C(C#CCC)(CC)C(C)(CC)c1ccc(-c3cccc(-c4cc(-c5cccc(C)c5)cc(-c5cccc(CCCC)c5)c4)c3)cc1-2.
What is the InChIKey of 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium?
The InChIKey is JOCCOOZERNNBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N/c1-9-14-21-41-22-17-24-44(33-41)49-35-48(43-23-16-20-39(6)32-43)36-50(37-49)46-26-18-25-45(34-46)47-27-29-52-51(38-47)53-30-28-42(19-11-3)40(7)56(53)55(13-5,31-15-10-2)54(52,8)12-4/h11,16-20,22-30,32-38H,9-10,12-14,21H2,1-8H3/q+1.
What are the key properties of 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium?
10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium has a molecular weight of 733.08 g/mol, XLogP of 14.50, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(3-butylphenyl)-5-(3-methylphenyl)phenyl]phenyl]-6-but-1-ynyl-6,7-diethyl-4,7-dimethyl-3-prop-1-enylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123136397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).