3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile

C20H25N2S2+ — CID 11604543

IUPAC3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile
SMILESC[N+]1(C)C2CCC1CC(CC(C#N)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C20H25N2S2/c1-22(2)16-7-8-17(22)12-15(11-16)13-20(14-21,18-5-3-9-23-18)19-6-4-10-24-19/h3-6,9-10,15-17H,7-8,11-13H2,1-2H3/q+1
InChIKeyVNWXSLVQCQTNPQ-UHFFFAOYSA-N
MW357.57 g/mol
LogP5.03
Rot. Bonds4

About 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile

3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile (PubChem CID 11604543) has the molecular formula C20H25N2S2+ and a molecular weight of 357.57 g/mol. Its IUPAC name is 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile
PubChem CID11604543
Molecular FormulaC20H25N2S2+
Molecular Weight357.57 g/mol
Exact Mass357.15
IUPAC Name3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile
SMILESC[N+]1(C)C2CCC1CC(CC(C#N)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C20H25N2S2/c1-22(2)16-7-8-17(22)12-15(11-16)13-20(14-21,18-5-3-9-23-18)19-6-4-10-24-19/h3-6,9-10,15-17H,7-8,11-13H2,1-2H3/q+1
InChIKeyVNWXSLVQCQTNPQ-UHFFFAOYSA-N
XLogP5.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile?
The IUPAC name of 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile (CID 11604543) is 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile.
What is the SMILES notation for 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile?
The canonical SMILES for 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile is C[N+]1(C)C2CCC1CC(CC(C#N)(c1cccs1)c1cccs1)C2.
What is the InChIKey of 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile?
The InChIKey is VNWXSLVQCQTNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2S2/c1-22(2)16-7-8-17(22)12-15(11-16)13-20(14-21,18-5-3-9-23-18)19-6-4-10-24-19/h3-6,9-10,15-17H,7-8,11-13H2,1-2H3/q+1.
What are the key properties of 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile?
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile has a molecular weight of 357.57 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-dithiophen-2-ylpropanenitrile is sourced from PubChem (CID 11604543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).