3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene

C20H20NS+ — CID 123686221

IUPAC3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESCCC1C2(C)c3c(sc4ccccc34)-c3cccc[n+]3C12C
InChIInChI=1S/C20H20NS/c1-4-16-19(2)17-13-9-5-6-11-15(13)22-18(17)14-10-7-8-12-21(14)20(16,19)3/h5-12,16H,4H2,1-3H3/q+1
InChIKeyCPHDVDSKHFXGNU-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.88
Rot. Bonds1

About 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene

3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene (PubChem CID 123686221) has the molecular formula C20H20NS+ and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene.

Molecular Properties

Compound Name3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
PubChem CID123686221
Molecular FormulaC20H20NS+
Molecular Weight306.45 g/mol
Exact Mass306.13
IUPAC Name3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESCCC1C2(C)c3c(sc4ccccc34)-c3cccc[n+]3C12C
InChIInChI=1S/C20H20NS/c1-4-16-19(2)17-13-9-5-6-11-15(13)22-18(17)14-10-7-8-12-21(14)20(16,19)3/h5-12,16H,4H2,1-3H3/q+1
InChIKeyCPHDVDSKHFXGNU-UHFFFAOYSA-N
XLogP4.88
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene with MolForge

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Related Compounds

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(-)-(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]-
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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 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
The IUPAC name of 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene (CID 123686221) is 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene.
What is the SMILES notation for 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
The canonical SMILES for 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene is CCC1C2(C)c3c(sc4ccccc34)-c3cccc[n+]3C12C.
What is the InChIKey of 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
The InChIKey is CPHDVDSKHFXGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NS/c1-4-16-19(2)17-13-9-5-6-11-15(13)22-18(17)14-10-7-8-12-21(14)20(16,19)3/h5-12,16H,4H2,1-3H3/q+1.
What are the key properties of 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene has a molecular weight of 306.45 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene is sourced from PubChem (CID 123686221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).