(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

C19H32N2O3+2 — CID 2118228

IUPAC(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C19H30N2O3/c22-13-12-20-8-10-21(11-9-20)14-17(23)15-24-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,17,19,22-23H,3,5,7-15H2/p+2/t17-,19+/m0/s1
InChIKeySANUBOPPIDSKJG-PKOBYXMFSA-P
MW336.48 g/mol
LogP-1.78
Rot. Bonds7

About (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (PubChem CID 2118228) has the molecular formula C19H32N2O3+2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
PubChem CID2118228
Molecular FormulaC19H32N2O3+2
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C19H30N2O3/c22-13-12-20-8-10-21(11-9-20)14-17(23)15-24-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,17,19,22-23H,3,5,7-15H2/p+2/t17-,19+/m0/s1
InChIKeySANUBOPPIDSKJG-PKOBYXMFSA-P
XLogP-1.78
TPSA58.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (CID 2118228) is (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is OCC[NH+]1CC[NH+](C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1.
What is the InChIKey of (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The InChIKey is SANUBOPPIDSKJG-PKOBYXMFSA-P. The full InChI is InChI=1S/C19H30N2O3/c22-13-12-20-8-10-21(11-9-20)14-17(23)15-24-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,17,19,22-23H,3,5,7-15H2/p+2/t17-,19+/m0/s1.
What are the key properties of (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol has a molecular weight of 336.48 g/mol, XLogP of -1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is sourced from PubChem (CID 2118228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).