2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol

C27H41N2O+ — CID 2244823

IUPAC2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
SMILESCc1ccc(C)c(N2CC[NH+](Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1
InChIInChI=1S/C27H40N2O/c1-19-9-10-20(2)24(15-19)29-13-11-28(12-14-29)18-21-16-22(26(3,4)5)25(30)23(17-21)27(6,7)8/h9-10,15-17,30H,11-14,18H2,1-8H3/p+1
InChIKeyPOHWGBXJPFOEDA-UHFFFAOYSA-O
MW409.64 g/mol
LogP4.51
Rot. Bonds3

About 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol

2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol (PubChem CID 2244823) has the molecular formula C27H41N2O+ and a molecular weight of 409.64 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
PubChem CID2244823
Molecular FormulaC27H41N2O+
Molecular Weight409.64 g/mol
Exact Mass409.32
IUPAC Name2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol
SMILESCc1ccc(C)c(N2CC[NH+](Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1
InChIInChI=1S/C27H40N2O/c1-19-9-10-20(2)24(15-19)29-13-11-28(12-14-29)18-21-16-22(26(3,4)5)25(30)23(17-21)27(6,7)8/h9-10,15-17,30H,11-14,18H2,1-8H3/p+1
InChIKeyPOHWGBXJPFOEDA-UHFFFAOYSA-O
XLogP4.51
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-ditert-butyl-4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 7047458
1-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 7440851
1-[4-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6983375
1-(2,5-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7441235
1-(2,5-dimethylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium
CID 7440725
N-[4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6942850
2-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-6-methoxyphenol
CID 7440971
1-(2,5-dimethylphenyl)-4-(hydroxymethyl)piperidin-4-ol
CID 143566862
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazin-1-ium
CID 6938160
2-[1-(2,5-dimethylphenyl)piperidin-4-yl]ethanol
CID 117003508
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
CID 7389278

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol (CID 2244823) is 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol is Cc1ccc(C)c(N2CC[NH+](Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol?
The InChIKey is POHWGBXJPFOEDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H40N2O/c1-19-9-10-20(2)24(15-19)29-13-11-28(12-14-29)18-21-16-22(26(3,4)5)25(30)23(17-21)27(6,7)8/h9-10,15-17,30H,11-14,18H2,1-8H3/p+1.
What are the key properties of 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol?
2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol has a molecular weight of 409.64 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 2244823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).