3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one

C29H56N4O2 — CID 21055549

IUPAC3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one
SMILESCN1C(C)(C)CN(CCCCCCCCCCCCN2CC(C)(C)NC(C)(C)C2=O)C(=O)C1(C)C
InChIInChI=1S/C29H56N4O2/c1-26(2)22-32(24(34)28(5,6)30-26)20-18-16-14-12-10-11-13-15-17-19-21-33-23-27(3,4)31(9)29(7,8)25(33)35/h30H,10-23H2,1-9H3
InChIKeyGDIQFNUBWFCYAH-UHFFFAOYSA-N
MW492.79 g/mol
LogP5.21
Rot. Bonds13

About 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one

3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one (PubChem CID 21055549) has the molecular formula C29H56N4O2 and a molecular weight of 492.79 g/mol. Its IUPAC name is 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one.

Molecular Properties

Compound Name3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one
PubChem CID21055549
Molecular FormulaC29H56N4O2
Molecular Weight492.79 g/mol
Exact Mass492.44
IUPAC Name3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one
SMILESCN1C(C)(C)CN(CCCCCCCCCCCCN2CC(C)(C)NC(C)(C)C2=O)C(=O)C1(C)C
InChIInChI=1S/C29H56N4O2/c1-26(2)22-32(24(34)28(5,6)30-26)20-18-16-14-12-10-11-13-15-17-19-21-33-23-27(3,4)31(9)29(7,8)25(33)35/h30H,10-23H2,1-9H3
InChIKeyGDIQFNUBWFCYAH-UHFFFAOYSA-N
XLogP5.21
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 55.21
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 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one?
The IUPAC name of 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one (CID 21055549) is 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one.
What is the SMILES notation for 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one?
The canonical SMILES for 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one is CN1C(C)(C)CN(CCCCCCCCCCCCN2CC(C)(C)NC(C)(C)C2=O)C(=O)C1(C)C.
What is the InChIKey of 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one?
The InChIKey is GDIQFNUBWFCYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N4O2/c1-26(2)22-32(24(34)28(5,6)30-26)20-18-16-14-12-10-11-13-15-17-19-21-33-23-27(3,4)31(9)29(7,8)25(33)35/h30H,10-23H2,1-9H3.
What are the key properties of 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one?
3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one has a molecular weight of 492.79 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,5-pentamethyl-1-[12-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)dodecyl]piperazin-2-one is sourced from PubChem (CID 21055549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).