2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol

C26H40N2O+2 — CID 7445355

IUPAC2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38N2O/c1-25(2,3)22-16-21(24(29)23(17-22)26(4,5)6)19-28-14-12-27(13-15-28)18-20-10-8-7-9-11-20/h7-11,16-17,29H,12-15,18-19H2,1-6H3/p+2
InChIKeyOROPZOODADQDSL-UHFFFAOYSA-P
MW396.62 g/mol
LogP2.47
Rot. Bonds4

About 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol

2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol (PubChem CID 7445355) has the molecular formula C26H40N2O+2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol
PubChem CID7445355
Molecular FormulaC26H40N2O+2
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38N2O/c1-25(2,3)22-16-21(24(29)23(17-22)26(4,5)6)19-28-14-12-27(13-15-28)18-20-10-8-7-9-11-20/h7-11,16-17,29H,12-15,18-19H2,1-6H3/p+2
InChIKeyOROPZOODADQDSL-UHFFFAOYSA-P
XLogP2.47
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)
CID 11216462
2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol
CID 27600404
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458
2,4-ditert-butyl-6-(1-hydroxy-1-phenylethyl)phenol
CID 91693696
2,4-ditert-butyl-6-[(4-methylsulfinylphenyl)methyl]phenol
CID 10522420
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol (CID 7445355) is 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol?
The InChIKey is OROPZOODADQDSL-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H38N2O/c1-25(2,3)22-16-21(24(29)23(17-22)26(4,5)6)19-28-14-12-27(13-15-28)18-20-10-8-7-9-11-20/h7-11,16-17,29H,12-15,18-19H2,1-6H3/p+2.
What are the key properties of 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol?
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol has a molecular weight of 396.62 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 7445355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).