1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine

C28H55N5O — CID 139366148

IUPAC1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine
SMILESCCC(C)(C)CCCC(C)(C)Cc1cn(CC(C)(C)COCC(C)(C)CN2CCNCC2)nn1
InChIInChI=1S/C28H55N5O/c1-10-25(2,3)12-11-13-26(4,5)18-24-19-33(31-30-24)21-28(8,9)23-34-22-27(6,7)20-32-16-14-29-15-17-32/h19,29H,10-18,20-23H2,1-9H3
InChIKeyNSVSAGBKNNOMOY-UHFFFAOYSA-N
MW477.78 g/mol
LogP5.43
Rot. Bonds15

About 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine

1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine (PubChem CID 139366148) has the molecular formula C28H55N5O and a molecular weight of 477.78 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine
PubChem CID139366148
Molecular FormulaC28H55N5O
Molecular Weight477.78 g/mol
Exact Mass477.44
IUPAC Name1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine
SMILESCCC(C)(C)CCCC(C)(C)Cc1cn(CC(C)(C)COCC(C)(C)CN2CCNCC2)nn1
InChIInChI=1S/C28H55N5O/c1-10-25(2,3)12-11-13-26(4,5)18-24-19-33(31-30-24)21-28(8,9)23-34-22-27(6,7)20-32-16-14-29-15-17-32/h19,29H,10-18,20-23H2,1-9H3
InChIKeyNSVSAGBKNNOMOY-UHFFFAOYSA-N
XLogP5.43
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine?
The IUPAC name of 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine (CID 139366148) is 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine.
What is the SMILES notation for 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine?
The canonical SMILES for 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine is CCC(C)(C)CCCC(C)(C)Cc1cn(CC(C)(C)COCC(C)(C)CN2CCNCC2)nn1.
What is the InChIKey of 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine?
The InChIKey is NSVSAGBKNNOMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N5O/c1-10-25(2,3)12-11-13-26(4,5)18-24-19-33(31-30-24)21-28(8,9)23-34-22-27(6,7)20-32-16-14-29-15-17-32/h19,29H,10-18,20-23H2,1-9H3.
What are the key properties of 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine?
1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine has a molecular weight of 477.78 g/mol, XLogP of 5.43, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-3-[4-(2,2,6,6-tetramethyloctyl)triazol-1-yl]propoxy]-2,2-dimethylpropyl]piperazine is sourced from PubChem (CID 139366148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).