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

C44H52N2+2 — CID 123649214

IUPAC9-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
SMILESCCCCc1ccc2c(c1)C(CC)(C(C)C[n+]1ccccc1-c1cc(C)c(-c3ccccc3)cc1C)C(C)(CC)[n+]1ccccc1-2
InChIInChI=1S/C44H52N2/c1-8-11-19-35-24-25-37-40(30-35)44(10-3,43(7,9-2)46-27-18-16-23-42(37)46)34(6)31-45-26-17-15-22-41(45)39-29-32(4)38(28-33(39)5)36-20-13-12-14-21-36/h12-18,20-30,34H,8-11,19,31H2,1-7H3/q+2
InChIKeyTXCHMLTXWGQKNE-UHFFFAOYSA-N
MW608.91 g/mol
LogP10.34
Rot. Bonds10

About 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

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 (PubChem CID 123649214) has the molecular formula C44H52N2+2 and a molecular weight of 608.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID123649214
Molecular FormulaC44H52N2+2
Molecular Weight608.91 g/mol
Exact Mass608.41
IUPAC Name9-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
SMILESCCCCc1ccc2c(c1)C(CC)(C(C)C[n+]1ccccc1-c1cc(C)c(-c3ccccc3)cc1C)C(C)(CC)[n+]1ccccc1-2
InChIInChI=1S/C44H52N2/c1-8-11-19-35-24-25-37-40(30-35)44(10-3,43(7,9-2)46-27-18-16-23-42(37)46)34(6)31-45-26-17-15-22-41(45)39-29-32(4)38(28-33(39)5)36-20-13-12-14-21-36/h12-18,20-30,34H,8-11,19,31H2,1-7H3/q+2
InChIKeyTXCHMLTXWGQKNE-UHFFFAOYSA-N
XLogP10.34
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 ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
5-butyl-10,12-diethyl-8,10,11,12-tetramethyl-13-azoniapentacyclo[9.7.1.02,7.08,19.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaene
CID 123775962
6,7-diethyl-7-methyl-10-(2-methyl-5-pentylphenyl)-6-propylbenzo[a]quinolizin-5-ium
CID 123682053
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
3-(4-methyl-3-phenylphenyl)propan-1-ol
CID 117325760
4-butyl-1-(1,2-diethyl-2-methylcyclobutyl)-2-phenylpyridin-1-ium
CID 123759283
4-butyl-2-(3-fluorophenyl)-1-phenylbenzene
CID 67893585
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc2c(c1)C(CC)(C(C)C[n+]1ccccc1-c1cc(C)c(-c3ccccc3)cc1C)C(C)(CC)[n+]1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is TXCHMLTXWGQKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2/c1-8-11-19-35-24-25-37-40(30-35)44(10-3,43(7,9-2)46-27-18-16-23-42(37)46)34(6)31-45-26-17-15-22-41(45)39-29-32(4)38(28-33(39)5)36-20-13-12-14-21-36/h12-18,20-30,34H,8-11,19,31H2,1-7H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 608.91 g/mol, XLogP of 10.34, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123649214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).