6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium

C31H40N+ — CID 91593172

IUPAC6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium
SMILESCCCCCCc1cc2[n+](cc1-c1ccccc1)C(CC)(CC)C(CC)c1ccccc1-2
InChIInChI=1S/C31H40N/c1-5-9-10-12-19-25-22-30-27-21-16-15-20-26(27)29(6-2)31(7-3,8-4)32(30)23-28(25)24-17-13-11-14-18-24/h11,13-18,20-23,29H,5-10,12,19H2,1-4H3/q+1
InChIKeyLAWUCXHPIUGVTM-UHFFFAOYSA-N
MW426.67 g/mol
LogP8.45
Rot. Bonds9

About 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium

6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium (PubChem CID 91593172) has the molecular formula C31H40N+ and a molecular weight of 426.67 g/mol. Its IUPAC name is 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium
PubChem CID91593172
Molecular FormulaC31H40N+
Molecular Weight426.67 g/mol
Exact Mass426.32
IUPAC Name6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium
SMILESCCCCCCc1cc2[n+](cc1-c1ccccc1)C(CC)(CC)C(CC)c1ccccc1-2
InChIInChI=1S/C31H40N/c1-5-9-10-12-19-25-22-30-27-21-16-15-20-26(27)29(6-2)31(7-3,8-4)32(30)23-28(25)24-17-13-11-14-18-24/h11,13-18,20-23,29H,5-10,12,19H2,1-4H3/q+1
InChIKeyLAWUCXHPIUGVTM-UHFFFAOYSA-N
XLogP8.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium with MolForge

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Related Compounds

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1-bromo-4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylbenzene
CID 169036195
3-dodecyl-4-phenylbenzoic acid
CID 19933758
2-[3-[3-[1-[(3-butyl-6,7-diethyl-7H-benzo[a]quinolizin-5-ium-6-yl)methyl]pyridin-1-ium-2-yl]-4-methylphenyl]phenyl]-5,7-diphenylindolo[2,3-b]carbazole
CID 123625816
3-hexadecyl-2-phenylthiophene
CID 101022658
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

Frequently Asked Questions

What is the IUPAC name of 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium?
The IUPAC name of 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium (CID 91593172) is 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium.
What is the SMILES notation for 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium?
The canonical SMILES for 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium is CCCCCCc1cc2[n+](cc1-c1ccccc1)C(CC)(CC)C(CC)c1ccccc1-2.
What is the InChIKey of 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium?
The InChIKey is LAWUCXHPIUGVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N/c1-5-9-10-12-19-25-22-30-27-21-16-15-20-26(27)29(6-2)31(7-3,8-4)32(30)23-28(25)24-17-13-11-14-18-24/h11,13-18,20-23,29H,5-10,12,19H2,1-4H3/q+1.
What are the key properties of 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium?
6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium has a molecular weight of 426.67 g/mol, XLogP of 8.45, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7-triethyl-2-hexyl-3-phenyl-7H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 91593172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).