(2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium

C24H28NOS+ — CID 59752885

IUPAC(2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium
SMILESC[N+]1(C)CCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
InChIInChI=1S/C24H28NOS/c1-25(2)14-3-4-23(25)17-26-24-11-7-20(8-12-24)16-19-5-9-21(10-6-19)22-13-15-27-18-22/h5-13,15,18,23H,3-4,14,16-17H2,1-2H3/q+1/t23-/m1/s1
InChIKeyJJXGNPAKOPDOMT-HSZRJFAPSA-N
MW378.56 g/mol
LogP5.62
Rot. Bonds6

About (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium

(2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium (PubChem CID 59752885) has the molecular formula C24H28NOS+ and a molecular weight of 378.56 g/mol. Its IUPAC name is (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name(2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium
PubChem CID59752885
Molecular FormulaC24H28NOS+
Molecular Weight378.56 g/mol
Exact Mass378.19
IUPAC Name(2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium
SMILESC[N+]1(C)CCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
InChIInChI=1S/C24H28NOS/c1-25(2)14-3-4-23(25)17-26-24-11-7-20(8-12-24)16-19-5-9-21(10-6-19)22-13-15-27-18-22/h5-13,15,18,23H,3-4,14,16-17H2,1-2H3/q+1/t23-/m1/s1
InChIKeyJJXGNPAKOPDOMT-HSZRJFAPSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium with MolForge

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Related Compounds

(S)-2-((4-(4-(thiophen-3-yl)phenoxy)phenoxy)methyl)piperidine
CID 46888240
1-[2-(4-Thiophen-3-ylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10708447
(R)-4-(2-((4-(4-(thiophen-3-yl)benzyl)phenoxy)methyl)piperidin-1-yl)butanoic acid
CID 46888241
1-[2-[4-[2-(3-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine
CID 44202271
1-[2-(5-Benzyl-thiophen-2-yloxy)-ethyl]-pyrrolidine
CID 10708448
1-[2-(4-Phenylsulfanylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10829025
Dimethyl-[2-[4-[2-(3-thienyl)benzothiophen-3-yl]phenoxy]ethyl]amine
CID 44202260
N,N-dipropyl-8-thiophen-3-yl-3,4-dihydro-2H-chromen-3-amine
CID 44287333
Dimethyl-{2-[4-(4-thiophen-2-yl-2,3-dihydrobenzo[b]oxepin-5-yl)-phenoxy]-ethyl}-amine
CID 44590138
(R)-2-[4-(4-Thiophen-3-yl-benzyl)phenoxymethyl]pyrrolidine
CID 44818806
(S)-2-((4-(4-(thiophen-2-yl)benzyl)phenoxy)methyl)piperidine
CID 46888192
(S)-2-((4-(4-(thiophen-3-yl)benzyl)phenoxy)methyl)piperidine
CID 46888239

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium?
The IUPAC name of (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium (CID 59752885) is (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium.
What is the SMILES notation for (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium?
The canonical SMILES for (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium is C[N+]1(C)CCC[C@@H]1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1.
What is the InChIKey of (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium?
The InChIKey is JJXGNPAKOPDOMT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28NOS/c1-25(2)14-3-4-23(25)17-26-24-11-7-20(8-12-24)16-19-5-9-21(10-6-19)22-13-15-27-18-22/h5-13,15,18,23H,3-4,14,16-17H2,1-2H3/q+1/t23-/m1/s1.
What are the key properties of (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium?
(2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium has a molecular weight of 378.56 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1-dimethyl-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-ium is sourced from PubChem (CID 59752885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).