1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine

C23H44N2 — CID 21399240

IUPAC1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCN1CCN(C)CC1
InChIInChI=1S/C23H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-20-24(2)21-23-25/h7-8,10-11H,3-6,9,12-23H2,1-2H3/b8-7+,11-10+
InChIKeyHZFCDEOAOQJXEB-ZDVGBALWSA-N
MW348.62 g/mol
LogP6.05
Rot. Bonds15

About 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine

1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine (PubChem CID 21399240) has the molecular formula C23H44N2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine
PubChem CID21399240
Molecular FormulaC23H44N2
Molecular Weight348.62 g/mol
Exact Mass348.35
IUPAC Name1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine
SMILESCCCCC/C=C/C/C=C/CCCCCCCCN1CCN(C)CC1
InChIInChI=1S/C23H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-20-24(2)21-23-25/h7-8,10-11H,3-6,9,12-23H2,1-2H3/b8-7+,11-10+
InChIKeyHZFCDEOAOQJXEB-ZDVGBALWSA-N
XLogP6.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine?
The IUPAC name of 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine (CID 21399240) is 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine?
The canonical SMILES for 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine is CCCCC/C=C/C/C=C/CCCCCCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine?
The InChIKey is HZFCDEOAOQJXEB-ZDVGBALWSA-N. The full InChI is InChI=1S/C23H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-20-24(2)21-23-25/h7-8,10-11H,3-6,9,12-23H2,1-2H3/b8-7+,11-10+.
What are the key properties of 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine?
1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine has a molecular weight of 348.62 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(9E,12E)-octadeca-9,12-dienyl]piperazine is sourced from PubChem (CID 21399240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).