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

C18H16NS+ — CID 123840876

IUPAC3,3-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESCC1(C)C2c3c(sc4ccccc34)-c3cccc[n+]3C21
InChIInChI=1S/C18H16NS/c1-18(2)15-14-11-7-3-4-9-13(11)20-16(14)12-8-5-6-10-19(12)17(15)18/h3-10,15,17H,1-2H3/q+1
InChIKeyAQUBZMQTGBVJAI-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.53
Rot. Bonds

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

3,3-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 123840876) has the molecular formula C18H16NS+ and a molecular weight of 278.40 g/mol. Its IUPAC name is 3,3-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 Name3,3-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 CID123840876
Molecular FormulaC18H16NS+
Molecular Weight278.40 g/mol
Exact Mass278.10
IUPAC Name3,3-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESCC1(C)C2c3c(sc4ccccc34)-c3cccc[n+]3C21
InChIInChI=1S/C18H16NS/c1-18(2)15-14-11-7-3-4-9-13(11)20-16(14)12-8-5-6-10-19(12)17(15)18/h3-10,15,17H,1-2H3/q+1
InChIKeyAQUBZMQTGBVJAI-UHFFFAOYSA-N
XLogP4.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-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 3,3-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 3,3-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 123840876) is 3,3-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 3,3-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 3,3-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 CC1(C)C2c3c(sc4ccccc34)-c3cccc[n+]3C21.
What is the InChIKey of 3,3-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 AQUBZMQTGBVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NS/c1-18(2)15-14-11-7-3-4-9-13(11)20-16(14)12-8-5-6-10-19(12)17(15)18/h3-10,15,17H,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
3,3-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 278.40 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-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 123840876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).