1-methyl-4-[(E)-octadec-9-enyl]piperazine

C23H46N2 — CID 21399228

IUPAC1-methyl-4-[(E)-octadec-9-enyl]piperazine
SMILESCCCCCCCC/C=C/CCCCCCCCN1CCN(C)CC1
InChIInChI=1S/C23H46N2/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/h10-11H,3-9,12-23H2,1-2H3/b11-10+
InChIKeyVTJBOWCSXCTLTD-ZHACJKMWSA-N
MW350.64 g/mol
LogP6.27
Rot. Bonds16

About 1-methyl-4-[(E)-octadec-9-enyl]piperazine

1-methyl-4-[(E)-octadec-9-enyl]piperazine (PubChem CID 21399228) has the molecular formula C23H46N2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 1-methyl-4-[(E)-octadec-9-enyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(E)-octadec-9-enyl]piperazine
PubChem CID21399228
Molecular FormulaC23H46N2
Molecular Weight350.64 g/mol
Exact Mass350.37
IUPAC Name1-methyl-4-[(E)-octadec-9-enyl]piperazine
SMILESCCCCCCCC/C=C/CCCCCCCCN1CCN(C)CC1
InChIInChI=1S/C23H46N2/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/h10-11H,3-9,12-23H2,1-2H3/b11-10+
InChIKeyVTJBOWCSXCTLTD-ZHACJKMWSA-N
XLogP6.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 56.27
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-[(E)-octadec-9-enyl]piperazine?
The IUPAC name of 1-methyl-4-[(E)-octadec-9-enyl]piperazine (CID 21399228) is 1-methyl-4-[(E)-octadec-9-enyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(E)-octadec-9-enyl]piperazine?
The canonical SMILES for 1-methyl-4-[(E)-octadec-9-enyl]piperazine is CCCCCCCC/C=C/CCCCCCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[(E)-octadec-9-enyl]piperazine?
The InChIKey is VTJBOWCSXCTLTD-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H46N2/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/h10-11H,3-9,12-23H2,1-2H3/b11-10+.
What are the key properties of 1-methyl-4-[(E)-octadec-9-enyl]piperazine?
1-methyl-4-[(E)-octadec-9-enyl]piperazine has a molecular weight of 350.64 g/mol, XLogP of 6.27, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-octadec-9-enyl]piperazine is sourced from PubChem (CID 21399228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).