1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine

C11H18N2 — CID 145255849

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine
SMILESC=C/C=C(\C=C)N1CCNC(C)C1
InChIInChI=1S/C11H18N2/c1-4-6-11(5-2)13-8-7-12-10(3)9-13/h4-6,10,12H,1-2,7-9H2,3H3/b11-6+
InChIKeyHNYDNVABWJGNPH-IZZDOVSWSA-N
MW178.28 g/mol
LogP1.54
Rot. Bonds3

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine

1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine (PubChem CID 145255849) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine
PubChem CID145255849
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine
SMILESC=C/C=C(\C=C)N1CCNC(C)C1
InChIInChI=1S/C11H18N2/c1-4-6-11(5-2)13-8-7-12-10(3)9-13/h4-6,10,12H,1-2,7-9H2,3H3/b11-6+
InChIKeyHNYDNVABWJGNPH-IZZDOVSWSA-N
XLogP1.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine (CID 145255849) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine is C=C/C=C(\C=C)N1CCNC(C)C1.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine?
The InChIKey is HNYDNVABWJGNPH-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-6-11(5-2)13-8-7-12-10(3)9-13/h4-6,10,12H,1-2,7-9H2,3H3/b11-6+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine?
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine has a molecular weight of 178.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-methylpiperazine is sourced from PubChem (CID 145255849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).