10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium

C25H32NS+ — CID 123539601

IUPAC10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
SMILESCCCCc1ccc2c3c(sc2c1)-c1cccc[n+]1C(C)(CC)C3(C)CC
InChIInChI=1S/C25H32NS/c1-6-9-12-18-14-15-19-21(17-18)27-23-20-13-10-11-16-26(20)25(5,8-3)24(4,7-2)22(19)23/h10-11,13-17H,6-9,12H2,1-5H3/q+1
InChIKeyFCKYBZNYSABHKR-UHFFFAOYSA-N
MW378.61 g/mol
LogP7.00
Rot. Bonds5

About 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium

10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium (PubChem CID 123539601) has the molecular formula C25H32NS+ and a molecular weight of 378.61 g/mol. Its IUPAC name is 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium.

Molecular Properties

Compound Name10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
PubChem CID123539601
Molecular FormulaC25H32NS+
Molecular Weight378.61 g/mol
Exact Mass378.22
IUPAC Name10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium
SMILESCCCCc1ccc2c3c(sc2c1)-c1cccc[n+]1C(C)(CC)C3(C)CC
InChIInChI=1S/C25H32NS/c1-6-9-12-18-14-15-19-21(17-18)27-23-20-13-10-11-16-26(20)25(5,8-3)24(4,7-2)22(19)23/h10-11,13-17H,6-9,12H2,1-5H3/q+1
InChIKeyFCKYBZNYSABHKR-UHFFFAOYSA-N
XLogP7.00
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium with MolForge

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Related Compounds

(-)-(R)-2-(1-(2-(2-(azetidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 46884063
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11515125
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426
Benzo(b)thiophene-2-ethanamine, N,N-dimethyl-3-((1R)-1-(2-pyridinyl)ethyl)-
CID 11580427
N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11623756
rac-N,N-dimethyl-2-(3-(1-(pyridin-4-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11638166
(-)-(R)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11659592
rac-N,N-dimethyl-2-(3-(1-(6-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11681378

Frequently Asked Questions

What is the IUPAC name of 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The IUPAC name of 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium (CID 123539601) is 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium.
What is the SMILES notation for 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The canonical SMILES for 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium is CCCCc1ccc2c3c(sc2c1)-c1cccc[n+]1C(C)(CC)C3(C)CC.
What is the InChIKey of 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium?
The InChIKey is FCKYBZNYSABHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NS/c1-6-9-12-18-14-15-19-21(17-18)27-23-20-13-10-11-16-26(20)25(5,8-3)24(4,7-2)22(19)23/h10-11,13-17H,6-9,12H2,1-5H3/q+1.
What are the key properties of 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium?
10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium has a molecular weight of 378.61 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-6,7-diethyl-6,7-dimethyl-[1]benzothiolo[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 123539601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).