7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium

C26H32NO2S+ — CID 123404941

IUPAC7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
SMILESCCC1(CC)c2c(sc3ccccc23)-c2cccc[n+]2C1(C)OC(C)C=C(C)OC
InChIInChI=1S/C26H32NO2S/c1-7-26(8-2)23-20-13-9-10-15-22(20)30-24(23)21-14-11-12-16-27(21)25(26,5)29-19(4)17-18(3)28-6/h9-17,19H,7-8H2,1-6H3/q+1
InChIKeyIAQULILLLGJOOL-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.56
Rot. Bonds6

About 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium

7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium (PubChem CID 123404941) has the molecular formula C26H32NO2S+ and a molecular weight of 422.61 g/mol. Its IUPAC name is 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium.

Molecular Properties

Compound Name7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
PubChem CID123404941
Molecular FormulaC26H32NO2S+
Molecular Weight422.61 g/mol
Exact Mass422.21
IUPAC Name7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
SMILESCCC1(CC)c2c(sc3ccccc23)-c2cccc[n+]2C1(C)OC(C)C=C(C)OC
InChIInChI=1S/C26H32NO2S/c1-7-26(8-2)23-20-13-9-10-15-22(20)30-24(23)21-14-11-12-16-27(21)25(26,5)29-19(4)17-18(3)28-6/h9-17,19H,7-8H2,1-6H3/q+1
InChIKeyIAQULILLLGJOOL-UHFFFAOYSA-N
XLogP6.56
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)pyridine
CID 53855646
4,6-Dimethylspiro[1,3-dioxane-2,11'-[1]benzothiolo[2,3-a]indolizin-10-ium]
CID 58113523
1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine
CID 69428032
2-Ethyl-3-[1-(4-methoxypent-2-en-2-yloxy)propan-2-yl]-4-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
CID 91506617
2-[2-(2-Phenylmethoxyethyl)-1-benzothiophen-3-yl]pyridine
CID 91562345
5-(4,6-dimethyl-4H-1,3-dioxin-2-yl)-4-ethenyl-4,5-diethylthieno[2,3-a]quinolizin-6-ium
CID 123172785
2-(6-Butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium
CID 123211813
6-[4-(11H-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yloxy)pentan-2-yloxy]-6,7-dihydro-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123281644
10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123837605
7-ethyl-7-methyl-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 124031437
[1,3-Dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine
CID 144536452
(1-Methoxy-1-phenylpentan-3-yl)benzene;2-(3-propan-2-yl-1-benzothiophen-2-yl)pyridine
CID 144541012

Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The IUPAC name of 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium (CID 123404941) is 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium.
What is the SMILES notation for 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The canonical SMILES for 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium is CCC1(CC)c2c(sc3ccccc23)-c2cccc[n+]2C1(C)OC(C)C=C(C)OC.
What is the InChIKey of 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The InChIKey is IAQULILLLGJOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32NO2S/c1-7-26(8-2)23-20-13-9-10-15-22(20)30-24(23)21-14-11-12-16-27(21)25(26,5)29-19(4)17-18(3)28-6/h9-17,19H,7-8H2,1-6H3/q+1.
What are the key properties of 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium?
7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium has a molecular weight of 422.61 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 123404941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).