2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone

C26H46N4O — CID 20840632

IUPAC2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C(=O)CN2CCN(C)CC2)CC1
InChIInChI=1S/C26H46N4O/c1-23(2)8-6-9-24(3)10-7-11-25(4)12-13-28-18-20-30(21-19-28)26(31)22-29-16-14-27(5)15-17-29/h8,10,12H,6-7,9,11,13-22H2,1-5H3/b24-10+,25-12+
InChIKeyLOMHWAVAVHUJMN-AIXGURBPSA-N
MW430.68 g/mol
LogP3.80
Rot. Bonds10

About 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone

2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone (PubChem CID 20840632) has the molecular formula C26H46N4O and a molecular weight of 430.68 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone
PubChem CID20840632
Molecular FormulaC26H46N4O
Molecular Weight430.68 g/mol
Exact Mass430.37
IUPAC Name2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C(=O)CN2CCN(C)CC2)CC1
InChIInChI=1S/C26H46N4O/c1-23(2)8-6-9-24(3)10-7-11-25(4)12-13-28-18-20-30(21-19-28)26(31)22-29-16-14-27(5)15-17-29/h8,10,12H,6-7,9,11,13-22H2,1-5H3/b24-10+,25-12+
InChIKeyLOMHWAVAVHUJMN-AIXGURBPSA-N
XLogP3.80
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone (CID 20840632) is 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C(=O)CN2CCN(C)CC2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone?
The InChIKey is LOMHWAVAVHUJMN-AIXGURBPSA-N. The full InChI is InChI=1S/C26H46N4O/c1-23(2)8-6-9-24(3)10-7-11-25(4)12-13-28-18-20-30(21-19-28)26(31)22-29-16-14-27(5)15-17-29/h8,10,12H,6-7,9,11,13-22H2,1-5H3/b24-10+,25-12+.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone?
2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone has a molecular weight of 430.68 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20840632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).