(1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide

C19H24BrNS2 — CID 11223597

IUPAC(1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIInChI=1S/C19H24NS2.BrH/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;1H/q+1;/p-1/t14?,15-,16+;
InChIKeyBWOXSKDDWQTJRH-XSEGPNBXSA-M
MW410.45 g/mol
LogP2.26
Rot. Bonds3

About (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide

(1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide (PubChem CID 11223597) has the molecular formula C19H24BrNS2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide.

Molecular Properties

Compound Name(1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
PubChem CID11223597
Molecular FormulaC19H24BrNS2
Molecular Weight410.45 g/mol
Exact Mass409.05
IUPAC Name(1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1cccs1)c1cccs1)C2.[Br-]
InChIInChI=1S/C19H24NS2.BrH/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;1H/q+1;/p-1/t14?,15-,16+;
InChIKeyBWOXSKDDWQTJRH-XSEGPNBXSA-M
XLogP2.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5484
CID 5484
CID 3041503
CID 3041503
CID 11633225
CID 11633225
CID 54583746
CID 54583746
CID 156009944
CID 156009944
CID 156017353
CID 156017353
CID 156018949
CID 156018949
CID 156019828
CID 156019828
CID 156020181
CID 156020181
CID 156020188
CID 156020188
CID 113823
CID 113823
CID 113825
CID 113825

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide?
The IUPAC name of (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide (CID 11223597) is (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide.
What is the SMILES notation for (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide?
The canonical SMILES for (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(C=C(c1cccs1)c1cccs1)C2.[Br-].
What is the InChIKey of (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide?
The InChIKey is BWOXSKDDWQTJRH-XSEGPNBXSA-M. The full InChI is InChI=1S/C19H24NS2.BrH/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;1H/q+1;/p-1/t14?,15-,16+;.
What are the key properties of (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide?
(1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide has a molecular weight of 410.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide is sourced from PubChem (CID 11223597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).