ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide

C13H21BrN2O2S — CID 156599384

IUPACethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide
SMILESCCOC(=O)N1CC[N+](C)(Cc2ccsc2)CC1.[Br-]
InChIInChI=1S/C13H21N2O2S.BrH/c1-3-17-13(16)14-5-7-15(2,8-6-14)10-12-4-9-18-11-12;/h4,9,11H,3,5-8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyBYIZCPUVZIWXAW-UHFFFAOYSA-M
MW349.29 g/mol
LogP-0.83
Rot. Bonds3

About ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide

ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide (PubChem CID 156599384) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide.

Molecular Properties

Compound Nameethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide
PubChem CID156599384
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Nameethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide
SMILESCCOC(=O)N1CC[N+](C)(Cc2ccsc2)CC1.[Br-]
InChIInChI=1S/C13H21N2O2S.BrH/c1-3-17-13(16)14-5-7-15(2,8-6-14)10-12-4-9-18-11-12;/h4,9,11H,3,5-8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyBYIZCPUVZIWXAW-UHFFFAOYSA-M
XLogP-0.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 5-0.83
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 ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide?
The IUPAC name of ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide (CID 156599384) is ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide.
What is the SMILES notation for ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide?
The canonical SMILES for ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide is CCOC(=O)N1CC[N+](C)(Cc2ccsc2)CC1.[Br-].
What is the InChIKey of ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide?
The InChIKey is BYIZCPUVZIWXAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O2S.BrH/c1-3-17-13(16)14-5-7-15(2,8-6-14)10-12-4-9-18-11-12;/h4,9,11H,3,5-8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide?
ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide has a molecular weight of 349.29 g/mol, XLogP of -0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carboxylate bromide is sourced from PubChem (CID 156599384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).