[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium

C15H28N2O2S+2 — CID 7042315

IUPAC[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium
SMILESCC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COCc1cccs1
InChIInChI=1S/C15H26N2O2S/c1-2-17-7-3-5-13(17)9-16-10-14(18)11-19-12-15-6-4-8-20-15/h4,6,8,13-14,16,18H,2-3,5,7,9-12H2,1H3/p+2/t13-,14-/m0/s1
InChIKeyBCSMMPCHKPNBDD-KBPBESRZSA-P
MW300.47 g/mol
LogP-0.74
Rot. Bonds9

About [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium

[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium (PubChem CID 7042315) has the molecular formula C15H28N2O2S+2 and a molecular weight of 300.47 g/mol. Its IUPAC name is [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium.

Molecular Properties

Compound Name[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium
PubChem CID7042315
Molecular FormulaC15H28N2O2S+2
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium
SMILESCC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COCc1cccs1
InChIInChI=1S/C15H26N2O2S/c1-2-17-7-3-5-13(17)9-16-10-14(18)11-19-12-15-6-4-8-20-15/h4,6,8,13-14,16,18H,2-3,5,7,9-12H2,1H3/p+2/t13-,14-/m0/s1
InChIKeyBCSMMPCHKPNBDD-KBPBESRZSA-P
XLogP-0.74
TPSA50.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium with MolForge

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Related Compounds

[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-phenoxypropyl]azanium
CID 7024099
1-[1-cyclopropylethyl(methyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110884814
1-[4-(2-hydroxypropyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 56802833
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133
1-(pentan-2-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 60634664
1-[methyl-(2-methylsulfanylcyclopentyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 111490299
1-(4-methoxypiperidin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110882492
4-[[[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]amino]methyl]cyclohexan-1-ol
CID 106133162
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 98285003
1-(4-cyclopropylpiperazin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110908448
1-(2-butoxyethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 61171076
(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842036

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium?
The IUPAC name of [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium (CID 7042315) is [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium.
What is the SMILES notation for [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium?
The canonical SMILES for [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium is CC[NH+]1CCC[C@H]1C[NH2+]C[C@H](O)COCc1cccs1.
What is the InChIKey of [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium?
The InChIKey is BCSMMPCHKPNBDD-KBPBESRZSA-P. The full InChI is InChI=1S/C15H26N2O2S/c1-2-17-7-3-5-13(17)9-16-10-14(18)11-19-12-15-6-4-8-20-15/h4,6,8,13-14,16,18H,2-3,5,7,9-12H2,1H3/p+2/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium?
[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium has a molecular weight of 300.47 g/mol, XLogP of -0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]azanium is sourced from PubChem (CID 7042315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).