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

C19H16NS+ — CID 123542690

IUPAC2,4-dimethyl-3-methylidene-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESC=C1C2(C)c3c(sc4ccccc34)-c3cccc[n+]3C12C
InChIInChI=1S/C19H16NS/c1-12-18(2)16-13-8-4-5-10-15(13)21-17(16)14-9-6-7-11-20(14)19(12,18)3/h4-11H,1H2,2-3H3/q+1
InChIKeyNTXCYKZZYFFUQS-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.41
Rot. Bonds

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

2,4-dimethyl-3-methylidene-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 123542690) has the molecular formula C19H16NS+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 2,4-dimethyl-3-methylidene-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 Name2,4-dimethyl-3-methylidene-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
PubChem CID123542690
Molecular FormulaC19H16NS+
Molecular Weight290.41 g/mol
Exact Mass290.10
IUPAC Name2,4-dimethyl-3-methylidene-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene
SMILESC=C1C2(C)c3c(sc4ccccc34)-c3cccc[n+]3C12C
InChIInChI=1S/C19H16NS/c1-12-18(2)16-13-8-4-5-10-15(13)21-17(16)14-9-6-7-11-20(14)19(12,18)3/h4-11H,1H2,2-3H3/q+1
InChIKeyNTXCYKZZYFFUQS-UHFFFAOYSA-N
XLogP4.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-3-methylidene-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)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
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(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
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(+)-(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)-
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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 2,4-dimethyl-3-methylidene-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 2,4-dimethyl-3-methylidene-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene (CID 123542690) is 2,4-dimethyl-3-methylidene-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 2,4-dimethyl-3-methylidene-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 2,4-dimethyl-3-methylidene-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene is C=C1C2(C)c3c(sc4ccccc34)-c3cccc[n+]3C12C.
What is the InChIKey of 2,4-dimethyl-3-methylidene-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 NTXCYKZZYFFUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16NS/c1-12-18(2)16-13-8-4-5-10-15(13)21-17(16)14-9-6-7-11-20(14)19(12,18)3/h4-11H,1H2,2-3H3/q+1.
What are the key properties of 2,4-dimethyl-3-methylidene-12-thia-5-azoniapentacyclo[9.7.0.02,4.05,10.013,18]octadeca-1(11),5,7,9,13,15,17-heptaene?
2,4-dimethyl-3-methylidene-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 290.41 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-methylidene-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 123542690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).