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

C44H52N2+2 — CID 91322756

IUPAC3-(2-butylphenyl)-7-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2,6-dimethylbenzo[a]quinolizin-5-ium
SMILESCCCCc1ccccc1-c1c[n+]2c(cc1C)-c1ccccc1C(CC)(CCc1ccccc1-c1ccc(C)c[n+]1C)C2(C)CC
InChIInChI=1S/C44H52N2/c1-8-11-18-34-19-12-14-21-36(34)39-31-46-42(29-33(39)5)38-23-16-17-24-40(38)44(10-3,43(46,6)9-2)28-27-35-20-13-15-22-37(35)41-26-25-32(4)30-45(41)7/h12-17,19-26,29-31H,8-11,18,27-28H2,1-7H3/q+2
InChIKeyHCIVEPPYEHFHDX-UHFFFAOYSA-N
MW608.91 g/mol
LogP10.18
Rot. Bonds10

About 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

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 (PubChem CID 91322756) has the molecular formula C44H52N2+2 and a molecular weight of 608.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(2-butylphenyl)-7-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2,6-dimethylbenzo[a]quinolizin-5-ium
PubChem CID91322756
Molecular FormulaC44H52N2+2
Molecular Weight608.91 g/mol
Exact Mass608.41
IUPAC Name3-(2-butylphenyl)-7-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2,6-dimethylbenzo[a]quinolizin-5-ium
SMILESCCCCc1ccccc1-c1c[n+]2c(cc1C)-c1ccccc1C(CC)(CCc1ccccc1-c1ccc(C)c[n+]1C)C2(C)CC
InChIInChI=1S/C44H52N2/c1-8-11-18-34-19-12-14-21-36(34)39-31-46-42(29-33(39)5)38-23-16-17-24-40(38)44(10-3,43(46,6)9-2)28-27-35-20-13-15-22-37(35)41-26-25-32(4)30-45(41)7/h12-17,19-26,29-31H,8-11,18,27-28H2,1-7H3/q+2
InChIKeyHCIVEPPYEHFHDX-UHFFFAOYSA-N
XLogP10.18
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.91
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium
CID 174354456
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
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213
1-butyl-2-(4-methylphenyl)benzene
CID 58626581
14-[(6,7-diethyl-6-methyl-2-pentyl-3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]-18-methyl-10-(2-methylpropyl)-10-aza-16-azoniapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16(21),17,19-decaene
CID 91399044
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
2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium
CID 177075003
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
4-(2-butylphenyl)-2,5-dimethylaniline
CID 69135877
1,5-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920519
1-butyl-2-(3-methylphenyl)benzene
CID 174352877
10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
CID 123820149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccccc1-c1c[n+]2c(cc1C)-c1ccccc1C(CC)(CCc1ccccc1-c1ccc(C)c[n+]1C)C2(C)CC.
What is the InChIKey of 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?
The InChIKey is HCIVEPPYEHFHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2/c1-8-11-18-34-19-12-14-21-36(34)39-31-46-42(29-33(39)5)38-23-16-17-24-40(38)44(10-3,43(46,6)9-2)28-27-35-20-13-15-22-37(35)41-26-25-32(4)30-45(41)7/h12-17,19-26,29-31H,8-11,18,27-28H2,1-7H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 608.91 g/mol, XLogP of 10.18, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91322756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).