1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine

C22H36N2 — CID 6446875

IUPAC1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine
SMILESC#CCN1CCN(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C22H36N2/c1-6-14-23-16-18-24(19-17-23)15-13-22(5)12-8-11-21(4)10-7-9-20(2)3/h1,9,11,13H,7-8,10,12,14-19H2,2-5H3/b21-11+,22-13+
InChIKeyQRCSGKAQXFAIQR-ZGRPYONQSA-N
MW328.54 g/mol
LogP4.66
Rot. Bonds9

About 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine

1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine (PubChem CID 6446875) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine.

Molecular Properties

Compound Name1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine
PubChem CID6446875
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine
SMILESC#CCN1CCN(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C22H36N2/c1-6-14-23-16-18-24(19-17-23)15-13-22(5)12-8-11-21(4)10-7-9-20(2)3/h1,9,11,13H,7-8,10,12,14-19H2,2-5H3/b21-11+,22-13+
InChIKeyQRCSGKAQXFAIQR-ZGRPYONQSA-N
XLogP4.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine?
The IUPAC name of 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine (CID 6446875) is 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine.
What is the SMILES notation for 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine?
The canonical SMILES for 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine is C#CCN1CCN(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC1.
What is the InChIKey of 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine?
The InChIKey is QRCSGKAQXFAIQR-ZGRPYONQSA-N. The full InChI is InChI=1S/C22H36N2/c1-6-14-23-16-18-24(19-17-23)15-13-22(5)12-8-11-21(4)10-7-9-20(2)3/h1,9,11,13H,7-8,10,12,14-19H2,2-5H3/b21-11+,22-13+.
What are the key properties of 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine?
1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine has a molecular weight of 328.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine is sourced from PubChem (CID 6446875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).