3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide

C20H26BrNS2 — CID 68939361

IUPAC3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide
SMILESC[N+]1(C)C2CCCC1CC(C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIInChI=1S/C20H26NS2.BrH/c1-21(2)16-6-3-7-17(21)13-15(12-16)14-18(19-8-4-10-22-19)20-9-5-11-23-20;/h4-5,8-11,14-17H,3,6-7,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyUKFNTLFRHBJXNS-UHFFFAOYSA-M
MW424.47 g/mol
LogP2.65
Rot. Bonds3

About 3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide

3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide (PubChem CID 68939361) has the molecular formula C20H26BrNS2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide.

Molecular Properties

Compound Name3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide
PubChem CID68939361
Molecular FormulaC20H26BrNS2
Molecular Weight424.47 g/mol
Exact Mass423.07
IUPAC Name3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide
SMILESC[N+]1(C)C2CCCC1CC(C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIInChI=1S/C20H26NS2.BrH/c1-21(2)16-6-3-7-17(21)13-15(12-16)14-18(19-8-4-10-22-19)20-9-5-11-23-20;/h4-5,8-11,14-17H,3,6-7,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyUKFNTLFRHBJXNS-UHFFFAOYSA-M
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide?
The IUPAC name of 3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide (CID 68939361) is 3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide.
What is the SMILES notation for 3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide?
The canonical SMILES for 3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide is C[N+]1(C)C2CCCC1CC(C=C(c1cccs1)c1cccs1)C2.[Br-].
What is the InChIKey of 3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide?
The InChIKey is UKFNTLFRHBJXNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26NS2.BrH/c1-21(2)16-6-3-7-17(21)13-15(12-16)14-18(19-8-4-10-22-19)20-9-5-11-23-20;/h4-5,8-11,14-17H,3,6-7,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide?
3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide has a molecular weight of 424.47 g/mol, XLogP of 2.65, 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)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide is sourced from PubChem (CID 68939361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).