[(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium

C12H24N3S+3 — CID 9161168

IUPAC[(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium
SMILESCC[NH+]1CC[NH+]([C@H](C[NH3+])c2cccs2)CC1
InChIInChI=1S/C12H21N3S/c1-2-14-5-7-15(8-6-14)11(10-13)12-4-3-9-16-12/h3-4,9,11H,2,5-8,10,13H2,1H3/p+3/t11-/m1/s1
InChIKeyFLVWSRQFWVXQRP-LLVKDONJSA-Q
MW242.41 g/mol
LogP-2.17
Rot. Bonds4

About [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium

[(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium (PubChem CID 9161168) has the molecular formula C12H24N3S+3 and a molecular weight of 242.41 g/mol. Its IUPAC name is [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Name[(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium
PubChem CID9161168
Molecular FormulaC12H24N3S+3
Molecular Weight242.41 g/mol
Exact Mass242.17
IUPAC Name[(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium
SMILESCC[NH+]1CC[NH+]([C@H](C[NH3+])c2cccs2)CC1
InChIInChI=1S/C12H21N3S/c1-2-14-5-7-15(8-6-14)11(10-13)12-4-3-9-16-12/h3-4,9,11H,2,5-8,10,13H2,1H3/p+3/t11-/m1/s1
InChIKeyFLVWSRQFWVXQRP-LLVKDONJSA-Q
XLogP-2.17
TPSA36.52 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 5-2.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
CID 9161324
phenyl N-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 7110779
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086811
1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656960
4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 8798377
2-propan-2-ylthiophene
CID 178128598
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924
2-[(1R)-1-iodopropyl]thiophene
CID 142234064
1,3,5-tris(1-thiophen-2-ylethyl)-1,3,5-triazinane
CID 68714918
3-ethyl-1-thiophen-2-ylpentane-1,2-diol
CID 103459851
2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758214
5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 9108195

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium?
The IUPAC name of [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium (CID 9161168) is [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium.
What is the SMILES notation for [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium?
The canonical SMILES for [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium is CC[NH+]1CC[NH+]([C@H](C[NH3+])c2cccs2)CC1.
What is the InChIKey of [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium?
The InChIKey is FLVWSRQFWVXQRP-LLVKDONJSA-Q. The full InChI is InChI=1S/C12H21N3S/c1-2-14-5-7-15(8-6-14)11(10-13)12-4-3-9-16-12/h3-4,9,11H,2,5-8,10,13H2,1H3/p+3/t11-/m1/s1.
What are the key properties of [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium?
[(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium has a molecular weight of 242.41 g/mol, XLogP of -2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-ethylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 9161168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).