1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine

C44H82N2 — CID 90224436

IUPAC1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine
SMILESCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCN1CCN(C)CC1
InChIInChI=1S/C44H82N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44(38-35-39-46-42-40-45(3)41-43-46)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h11-14,17-20,44H,4-10,15-16,21-43H2,1-3H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyWYEYEWIYDRVGDF-MAZCIEHSSA-N
MW639.15 g/mol
LogP13.65
Rot. Bonds33

About 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine

1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine (PubChem CID 90224436) has the molecular formula C44H82N2 and a molecular weight of 639.15 g/mol. Its IUPAC name is 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine
PubChem CID90224436
Molecular FormulaC44H82N2
Molecular Weight639.15 g/mol
Exact Mass638.65
IUPAC Name1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine
SMILESCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCN1CCN(C)CC1
InChIInChI=1S/C44H82N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44(38-35-39-46-42-40-45(3)41-43-46)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h11-14,17-20,44H,4-10,15-16,21-43H2,1-3H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyWYEYEWIYDRVGDF-MAZCIEHSSA-N
XLogP13.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 513.65
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-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine?
The IUPAC name of 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine (CID 90224436) is 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine?
The canonical SMILES for 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine is CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCN1CCN(C)CC1.
What is the InChIKey of 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine?
The InChIKey is WYEYEWIYDRVGDF-MAZCIEHSSA-N. The full InChI is InChI=1S/C44H82N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44(38-35-39-46-42-40-45(3)41-43-46)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h11-14,17-20,44H,4-10,15-16,21-43H2,1-3H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine?
1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine has a molecular weight of 639.15 g/mol, XLogP of 13.65, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13Z,16Z)-4-[(9Z,12Z)-heptadeca-9,12-dienyl]docosa-13,16-dienyl]-4-methylpiperazine is sourced from PubChem (CID 90224436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).