3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

C19H24NS2+ — CID 11488957

IUPAC3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)C2CCC1CC(C=C(c1cccs1)c1cccs1)C2
InChIInChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1
InChIKeyDDAFFKQDEBQDHP-UHFFFAOYSA-N
MW330.54 g/mol
LogP5.26
Rot. Bonds3

About 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 11488957) has the molecular formula C19H24NS2+ and a molecular weight of 330.54 g/mol. Its IUPAC name is 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID11488957
Molecular FormulaC19H24NS2+
Molecular Weight330.54 g/mol
Exact Mass330.13
IUPAC Name3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)C2CCC1CC(C=C(c1cccs1)c1cccs1)C2
InChIInChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1
InChIKeyDDAFFKQDEBQDHP-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide
CID 68939361
(1R,5S)-3-[2,2-bis(4-fluorophenyl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 69239330
2-(1-thiophen-2-ylprop-1-enyl)thiophene
CID 154192160
(1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;1-hydroxynaphthalene-2-carboxylic acid;bromide
CID 11593267
(1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 11156054
3-[(1S,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-dithiophen-2-ylpropanenitrile
CID 11420323
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752677
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752675
(5R,9aS)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium
CID 6321280
1-thiophen-2-ylprop-1-en-1-ol
CID 68622229
2,5-bis(2,2-dithiophen-2-ylethenyl)thiophene
CID 102204980
(Z)-3-(4-methoxyphenyl)-3-thiophen-2-ylprop-2-en-1-ol
CID 22270298

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 11488957) is 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is C[N+]1(C)C2CCC1CC(C=C(c1cccs1)c1cccs1)C2.
What is the InChIKey of 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is DDAFFKQDEBQDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NS2/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/q+1.
What are the key properties of 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 330.54 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 11488957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).