1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine

C27H40N2O2 — CID 6436032

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3/b23-9+,24-13+
InChIKeyDVJCPEWCHQLAEH-GLHLOLHSSA-N
MW424.63 g/mol
LogP5.95
Rot. Bonds10

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine (PubChem CID 6436032) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine
PubChem CID6436032
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3/b23-9+,24-13+
InChIKeyDVJCPEWCHQLAEH-GLHLOLHSSA-N
XLogP5.95
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.95
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 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine (CID 6436032) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine?
The InChIKey is DVJCPEWCHQLAEH-GLHLOLHSSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3/b23-9+,24-13+.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine has a molecular weight of 424.63 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine is sourced from PubChem (CID 6436032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).