ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride

C13H21ClN2O2S — CID 3065860

IUPACethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride
SMILESCCOC(=O)N1CC[N+](C)(Cc2cccs2)CC1.[Cl-]
InChIInChI=1S/C13H21N2O2S.ClH/c1-3-17-13(16)14-6-8-15(2,9-7-14)11-12-5-4-10-18-12;/h4-5,10H,3,6-9,11H2,1-2H3;1H/q+1;/p-1
InChIKeyQFOVGIPFQUOWSD-UHFFFAOYSA-M
MW304.84 g/mol
LogP-0.83
Rot. Bonds3

About ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride

ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride (PubChem CID 3065860) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride
PubChem CID3065860
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Nameethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride
SMILESCCOC(=O)N1CC[N+](C)(Cc2cccs2)CC1.[Cl-]
InChIInChI=1S/C13H21N2O2S.ClH/c1-3-17-13(16)14-6-8-15(2,9-7-14)11-12-5-4-10-18-12;/h4-5,10H,3,6-9,11H2,1-2H3;1H/q+1;/p-1
InChIKeyQFOVGIPFQUOWSD-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 ≤ 500304.84
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-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride?
The IUPAC name of ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride (CID 3065860) is ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride.
What is the SMILES notation for ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride?
The canonical SMILES for ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride is CCOC(=O)N1CC[N+](C)(Cc2cccs2)CC1.[Cl-].
What is the InChIKey of ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride?
The InChIKey is QFOVGIPFQUOWSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O2S.ClH/c1-3-17-13(16)14-6-8-15(2,9-7-14)11-12-5-4-10-18-12;/h4-5,10H,3,6-9,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride?
ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride has a molecular weight of 304.84 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-2-ylmethyl)piperazin-4-ium-1-carboxylate chloride is sourced from PubChem (CID 3065860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).