4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride

C32H43ClN2O2 — CID 45260767

IUPAC4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride
SMILESCc1cc(OCCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIInChI=1S/C32H42N2O2.ClH/c1-25-24-30(26(2)27(3)32(25)35)36-23-13-5-4-12-18-33-19-21-34(22-20-33)31(28-14-8-6-9-15-28)29-16-10-7-11-17-29;/h6-11,14-17,24,31,35H,4-5,12-13,18-23H2,1-3H3;1H
InChIKeyZNTYLJIMOSKMQO-UHFFFAOYSA-N
MW523.16 g/mol
LogP7.09
Rot. Bonds11

About 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride

4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride (PubChem CID 45260767) has the molecular formula C32H43ClN2O2 and a molecular weight of 523.16 g/mol. Its IUPAC name is 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride.

Molecular Properties

Compound Name4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride
PubChem CID45260767
Molecular FormulaC32H43ClN2O2
Molecular Weight523.16 g/mol
Exact Mass522.30
IUPAC Name4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride
SMILESCc1cc(OCCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIInChI=1S/C32H42N2O2.ClH/c1-25-24-30(26(2)27(3)32(25)35)36-23-13-5-4-12-18-33-19-21-34(22-20-33)31(28-14-8-6-9-15-28)29-16-10-7-11-17-29;/h6-11,14-17,24,31,35H,4-5,12-13,18-23H2,1-3H3;1H
InChIKeyZNTYLJIMOSKMQO-UHFFFAOYSA-N
XLogP7.09
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.16
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride?
The IUPAC name of 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride (CID 45260767) is 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride.
What is the SMILES notation for 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride?
The canonical SMILES for 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride is Cc1cc(OCCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl.
What is the InChIKey of 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride?
The InChIKey is ZNTYLJIMOSKMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O2.ClH/c1-25-24-30(26(2)27(3)32(25)35)36-23-13-5-4-12-18-33-19-21-34(22-20-33)31(28-14-8-6-9-15-28)29-16-10-7-11-17-29;/h6-11,14-17,24,31,35H,4-5,12-13,18-23H2,1-3H3;1H.
What are the key properties of 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride?
4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride has a molecular weight of 523.16 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-benzhydrylpiperazin-1-yl)hexoxy]-2,3,6-trimethylphenol;hydrochloride is sourced from PubChem (CID 45260767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).