(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol

C21H31N3O2+2 — CID 2131436

IUPAC(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
SMILESCCCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C21H29N3O2/c1-2-5-18-7-9-20(10-8-18)26-17-19(25)16-23-12-14-24(15-13-23)21-6-3-4-11-22-21/h3-4,6-11,19,25H,2,5,12-17H2,1H3/p+2/t19-/m0/s1
InChIKeyZFTCIAAKXUPVOF-IBGZPJMESA-P
MW357.50 g/mol
LogP0.60
Rot. Bonds8

About (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol

(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 2131436) has the molecular formula C21H31N3O2+2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID2131436
Molecular FormulaC21H31N3O2+2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
SMILESCCCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C21H29N3O2/c1-2-5-18-7-9-20(10-8-18)26-17-19(25)16-23-12-14-24(15-13-23)21-6-3-4-11-22-21/h3-4,6-11,19,25H,2,5,12-17H2,1H3/p+2/t19-/m0/s1
InChIKeyZFTCIAAKXUPVOF-IBGZPJMESA-P
XLogP0.60
TPSA51.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-bromophenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 7396185
[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
CID 7150272
(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131460
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2421385
(2S)-1-morpholin-4-ium-4-yl-3-(4-propylphenoxy)propan-2-ol
CID 7047424
(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2195988
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
1-(4-phenylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol;dihydrochloride
CID 2769805
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 11909069

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol (CID 2131436) is (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol is CCCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is ZFTCIAAKXUPVOF-IBGZPJMESA-P. The full InChI is InChI=1S/C21H29N3O2/c1-2-5-18-7-9-20(10-8-18)26-17-19(25)16-23-12-14-24(15-13-23)21-6-3-4-11-22-21/h3-4,6-11,19,25H,2,5,12-17H2,1H3/p+2/t19-/m0/s1.
What are the key properties of (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 357.50 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 2131436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).