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

C22H26ClN3O2+2 — CID 2421385

IUPAC(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO[C@H](COc1ccc(Cl)c2ccccc12)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C22H24ClN3O2/c23-20-8-9-21(19-6-2-1-5-18(19)20)28-16-17(27)15-25-11-13-26(14-12-25)22-7-3-4-10-24-22/h1-10,17,27H,11-16H2/p+2/t17-/m0/s1
InChIKeyDGBJWGVEXCCEAC-KRWDZBQOSA-P
MW399.92 g/mol
LogP1.45
Rot. Bonds6

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

(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 2421385) has the molecular formula C22H26ClN3O2+2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID2421385
Molecular FormulaC22H26ClN3O2+2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO[C@H](COc1ccc(Cl)c2ccccc12)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C22H24ClN3O2/c23-20-8-9-21(19-6-2-1-5-18(19)20)28-16-17(27)15-25-11-13-26(14-12-25)22-7-3-4-10-24-22/h1-10,17,27H,11-16H2/p+2/t17-/m0/s1
InChIKeyDGBJWGVEXCCEAC-KRWDZBQOSA-P
XLogP1.45
TPSA51.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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-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
(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131436
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7125230
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9459459
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
1-[4-[(2S)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7273354
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 8669464

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol (CID 2421385) is (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol is O[C@H](COc1ccc(Cl)c2ccccc12)C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is DGBJWGVEXCCEAC-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H24ClN3O2/c23-20-8-9-21(19-6-2-1-5-18(19)20)28-16-17(27)15-25-11-13-26(14-12-25)22-7-3-4-10-24-22/h1-10,17,27H,11-16H2/p+2/t17-/m0/s1.
What are the key properties of (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 399.92 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 2421385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).