(1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

C21H28NS2+ — CID 69239057

IUPAC(1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESCc1ccc(C(=CC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccc(C)s2)s1
InChIInChI=1S/C21H28NS2/c1-14-5-9-20(23-14)19(21-10-6-15(2)24-21)13-16-11-17-7-8-18(12-16)22(17,3)4/h5-6,9-10,13,16-18H,7-8,11-12H2,1-4H3/q+1/t16?,17-,18+
InChIKeyICYVJCFMYSUSSD-AYHJJNSGSA-N
MW358.60 g/mol
LogP5.88
Rot. Bonds3

About (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

(1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 69239057) has the molecular formula C21H28NS2+ and a molecular weight of 358.60 g/mol. Its IUPAC name is (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID69239057
Molecular FormulaC21H28NS2+
Molecular Weight358.60 g/mol
Exact Mass358.17
IUPAC Name(1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESCc1ccc(C(=CC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccc(C)s2)s1
InChIInChI=1S/C21H28NS2/c1-14-5-9-20(23-14)19(21-10-6-15(2)24-21)13-16-11-17-7-8-18(12-16)22(17,3)4/h5-6,9-10,13,16-18H,7-8,11-12H2,1-4H3/q+1/t16?,17-,18+
InChIKeyICYVJCFMYSUSSD-AYHJJNSGSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane with MolForge

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Launch Full Analysis

Related Compounds

1-(1-Methyl-3,3-di-2-thienyl-2-propen-1-yl)piperidine
CID 3041503
(1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
CID 11223597
(1R,5S)-3-(2,2-dithiophen-2-ylethenyl)-9,9-dimethyl-9-azoniabicyclo[3.3.1]nonane bromide
CID 11633225
(4R,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
CID 54583746
2-Thiophenepropanamine, N,N-diethyl-alpha-methyl-gamma-2-thienyl-, hydrochloride
CID 113823
2-Thiophenepropanamine, N,N,alpha-trimethyl-gamma-2-thienyl-, hydrochloride
CID 113825
2-Thiophenepropanamine, N-ethyl-N,alpha-dimethyl-gamma-2-thienyl-, hydrochloride
CID 113827
1-(1-Methyl-3,3-di-2-thienylpropyl)pyrrolidine hydrochloride
CID 113829
(4S,9aS)-4-thiophen-2-yl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
CID 54583723
Piperidine, 2-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-
CID 23423750
Piperidine, 3-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-
CID 23423751
Piperidine, 4-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-
CID 23423752

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 69239057) is (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is Cc1ccc(C(=CC2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2ccc(C)s2)s1.
What is the InChIKey of (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is ICYVJCFMYSUSSD-AYHJJNSGSA-N. The full InChI is InChI=1S/C21H28NS2/c1-14-5-9-20(23-14)19(21-10-6-15(2)24-21)13-16-11-17-7-8-18(12-16)22(17,3)4/h5-6,9-10,13,16-18H,7-8,11-12H2,1-4H3/q+1/t16?,17-,18+.
What are the key properties of (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 358.60 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2,2-bis(5-methylthiophen-2-yl)ethenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 69239057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).