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

C19H18NS+ — CID 123191162

IUPAC3-ethyl-3-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESCCC1(C)C2c3c(sc4ccccc34)-c3cccc[n+]3C21
InChIInChI=1S/C19H18NS/c1-3-19(2)16-15-12-8-4-5-10-14(12)21-17(15)13-9-6-7-11-20(13)18(16)19/h4-11,16,18H,3H2,1-2H3/q+1
InChIKeyAOJMUDJYTXAEBH-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.92
Rot. Bonds1

About 3-ethyl-3-methyl-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-3-methyl-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 123191162) has the molecular formula C19H18NS+ and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-ethyl-3-methyl-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-3-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
PubChem CID123191162
Molecular FormulaC19H18NS+
Molecular Weight292.43 g/mol
Exact Mass292.12
IUPAC Name3-ethyl-3-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESCCC1(C)C2c3c(sc4ccccc34)-c3cccc[n+]3C21
InChIInChI=1S/C19H18NS/c1-3-19(2)16-15-12-8-4-5-10-14(12)21-17(15)13-9-6-7-11-20(13)18(16)19/h4-11,16,18H,3H2,1-2H3/q+1
InChIKeyAOJMUDJYTXAEBH-UHFFFAOYSA-N
XLogP4.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-3-methyl-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
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(-)-(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
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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
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-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-3-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 123191162) is 3-ethyl-3-methyl-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-3-methyl-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-3-methyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene is CCC1(C)C2c3c(sc4ccccc34)-c3cccc[n+]3C21.
What is the InChIKey of 3-ethyl-3-methyl-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 AOJMUDJYTXAEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NS/c1-3-19(2)16-15-12-8-4-5-10-14(12)21-17(15)13-9-6-7-11-20(13)18(16)19/h4-11,16,18H,3H2,1-2H3/q+1.
What are the key properties of 3-ethyl-3-methyl-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-3-methyl-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 292.43 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-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 123191162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).