4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol

C18H23N2O2+ — CID 134820091

IUPAC4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol
SMILESOc1ccc(C[C@H]2C[NH2+][C@@H](Cc3ccc(O)cc3)CN2)cc1
InChIInChI=1S/C18H22N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,15-16,19-22H,9-12H2/p+1/t15-,16-/m0/s1
InChIKeyCMWOCHXOAOFYCY-HOTGVXAUSA-O
MW299.39 g/mol
LogP0.79
Rot. Bonds4

About 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol

4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol (PubChem CID 134820091) has the molecular formula C18H23N2O2+ and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol
PubChem CID134820091
Molecular FormulaC18H23N2O2+
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol
SMILESOc1ccc(C[C@H]2C[NH2+][C@@H](Cc3ccc(O)cc3)CN2)cc1
InChIInChI=1S/C18H22N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,15-16,19-22H,9-12H2/p+1/t15-,16-/m0/s1
InChIKeyCMWOCHXOAOFYCY-HOTGVXAUSA-O
XLogP0.79
TPSA69.10 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol?
The IUPAC name of 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol (CID 134820091) is 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol?
The canonical SMILES for 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol is Oc1ccc(C[C@H]2C[NH2+][C@@H](Cc3ccc(O)cc3)CN2)cc1.
What is the InChIKey of 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol?
The InChIKey is CMWOCHXOAOFYCY-HOTGVXAUSA-O. The full InChI is InChI=1S/C18H22N2O2/c21-17-5-1-13(2-6-17)9-15-11-20-16(12-19-15)10-14-3-7-18(22)8-4-14/h1-8,15-16,19-22H,9-12H2/p+1/t15-,16-/m0/s1.
What are the key properties of 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol?
4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol has a molecular weight of 299.39 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5S)-5-[(4-hydroxyphenyl)methyl]piperazin-4-ium-2-yl]methyl]phenol is sourced from PubChem (CID 134820091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).