10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium

C30H40NO2S+ — CID 123837605

IUPAC10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium
SMILESCCCCc1ccc2c3c(sc2c1)-c1cccc[n+]1C(CC)C3(CC)COC(C)=CC(C)OC
InChIInChI=1S/C30H40NO2S/c1-7-10-13-23-15-16-24-26(19-23)34-29-25-14-11-12-17-31(25)27(8-2)30(9-3,28(24)29)20-33-22(5)18-21(4)32-6/h11-12,14-19,21,27H,7-10,13,20H2,1-6H3/q+1
InChIKeyLQERVPSXOHWUSL-UHFFFAOYSA-N
MW478.72 g/mol
LogP7.77
Rot. Bonds10

About 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium

10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium (PubChem CID 123837605) has the molecular formula C30H40NO2S+ and a molecular weight of 478.72 g/mol. Its IUPAC name is 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium.

Molecular Properties

Compound Name10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium
PubChem CID123837605
Molecular FormulaC30H40NO2S+
Molecular Weight478.72 g/mol
Exact Mass478.28
IUPAC Name10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium
SMILESCCCCc1ccc2c3c(sc2c1)-c1cccc[n+]1C(CC)C3(CC)COC(C)=CC(C)OC
InChIInChI=1S/C30H40NO2S/c1-7-10-13-23-15-16-24-26(19-23)34-29-25-14-11-12-17-31(25)27(8-2)30(9-3,28(24)29)20-33-22(5)18-21(4)32-6/h11-12,14-19,21,27H,7-10,13,20H2,1-6H3/q+1
InChIKeyLQERVPSXOHWUSL-UHFFFAOYSA-N
XLogP7.77
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 57.77
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
1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-N,N-dimethyl-3-pyridin-2-ylpentan-3-amine
CID 69428032
1-[2-[2-(Dimethylamino)ethyl]-6-methyl-1-benzothiophen-3-yl]-2-pyridin-2-ylethanol
CID 69654114
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
2-(6-Butyl-3-pentan-3-yl-1-benzothiophen-2-yl)-1-(4-methoxypent-2-en-2-yloxymethyl)pyridin-1-ium
CID 123211813
7,7-Diethyl-6-(4-methoxypent-3-en-2-yloxy)-6-methyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123404941
10-Butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123539601
(Z)-4-[2-[2-(1-methylpyridin-1-ium-2-yl)-1-benzothiophen-3-yl]ethoxy]pent-3-en-2-one
CID 169941746
2-[3-[1-(5,7-dimethyl-3,5-dihydro-2H-1,4-dioxepin-2-yl)propyl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
CID 170001024
1-[(E)-1-[(Z)-4-methoxypent-3-en-2-yl]oxypent-2-en-3-yl]-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium
CID 170124073
2-[6-butyl-3-[1-[(Z)-4-methoxypent-2-en-2-yl]oxybutan-2-yl]-1-benzothiophen-2-yl]-1-propylpyridin-1-ium
CID 170129410

Frequently Asked Questions

What is the IUPAC name of 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The IUPAC name of 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium (CID 123837605) is 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium.
What is the SMILES notation for 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The canonical SMILES for 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium is CCCCc1ccc2c3c(sc2c1)-c1cccc[n+]1C(CC)C3(CC)COC(C)=CC(C)OC.
What is the InChIKey of 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The InChIKey is LQERVPSXOHWUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40NO2S/c1-7-10-13-23-15-16-24-26(19-23)34-29-25-14-11-12-17-31(25)27(8-2)30(9-3,28(24)29)20-33-22(5)18-21(4)32-6/h11-12,14-19,21,27H,7-10,13,20H2,1-6H3/q+1.
What are the key properties of 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium?
10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium has a molecular weight of 478.72 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-6,7-diethyl-7-(4-methoxypent-2-en-2-yloxymethyl)-6H-[1]benzothiolo[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 123837605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).