11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium

C32H36N+ — CID 91327153

IUPAC11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium
SMILESC=CC1(CC)[n+]2ccccc2-c2c(ccc3cc4c(CCCC)cccc4cc23)C1(C)CC
InChIInChI=1S/C32H36N/c1-6-10-14-23-15-13-16-24-22-27-25(21-26(23)24)18-19-28-30(27)29-17-11-12-20-33(29)32(8-3,9-4)31(28,5)7-2/h8,11-13,15-22H,3,6-7,9-10,14H2,1-2,4-5H3/q+1
InChIKeyBZSWKBNJQRQEQU-UHFFFAOYSA-N
MW434.65 g/mol
LogP8.26
Rot. Bonds6

About 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium

11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium (PubChem CID 91327153) has the molecular formula C32H36N+ and a molecular weight of 434.65 g/mol. Its IUPAC name is 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium.

Molecular Properties

Compound Name11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium
PubChem CID91327153
Molecular FormulaC32H36N+
Molecular Weight434.65 g/mol
Exact Mass434.28
IUPAC Name11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium
SMILESC=CC1(CC)[n+]2ccccc2-c2c(ccc3cc4c(CCCC)cccc4cc23)C1(C)CC
InChIInChI=1S/C32H36N/c1-6-10-14-23-15-13-16-24-22-27-25(21-26(23)24)18-19-28-30(27)29-17-11-12-20-33(29)32(8-3,9-4)31(28,5)7-2/h8,11-13,15-22H,3,6-7,9-10,14H2,1-2,4-5H3/q+1
InChIKeyBZSWKBNJQRQEQU-UHFFFAOYSA-N
XLogP8.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-ethenyl-6,7-diethyl-2,3,7-trimethylnaphtho[1,2-a]quinolizin-5-ium
CID 123413121
10-butyl-6-ethenyl-6,7-diethyl-4,7-dimethylbenzo[a]quinolizin-5-ium
CID 123733438
1-dodecylpentacene
CID 141370235
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123519733
lithium;1-hexylanthracene;hydride
CID 174350658
1-butylnaphthalene;ethane
CID 142087052
dihydroxy(oxo)phosphanium;1-icosylanthracene
CID 87504793
1-ethenyl-2-heptylanthracene
CID 173321573
1-ethenyl-2-hexylanthracene
CID 18927849
azane;1-butylnaphthalene;methane
CID 174691035
1,7-di(nonyl)naphthalene
CID 173372724
potassium 8-butylnaphthalene-2-sulfonate
CID 101317133

Frequently Asked Questions

What is the IUPAC name of 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium?
The IUPAC name of 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium (CID 91327153) is 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium.
What is the SMILES notation for 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium?
The canonical SMILES for 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium is C=CC1(CC)[n+]2ccccc2-c2c(ccc3cc4c(CCCC)cccc4cc23)C1(C)CC.
What is the InChIKey of 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium?
The InChIKey is BZSWKBNJQRQEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N/c1-6-10-14-23-15-13-16-24-22-27-25(21-26(23)24)18-19-28-30(27)29-17-11-12-20-33(29)32(8-3,9-4)31(28,5)7-2/h8,11-13,15-22H,3,6-7,9-10,14H2,1-2,4-5H3/q+1.
What are the key properties of 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium?
11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium has a molecular weight of 434.65 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-6-ethenyl-6,7-diethyl-7-methylanthra[1,2-a]quinolizin-5-ium is sourced from PubChem (CID 91327153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).