1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine

C47H87N3 — CID 78109553

IUPAC1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C47H87N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49-40-38-47(39-41-49)50-44-42-48(3)43-45-50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3
InChIKeyGYBSZZDSKWKACE-UHFFFAOYSA-N
MW694.23 g/mol
LogP13.47
Rot. Bonds32

About 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine

1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine (PubChem CID 78109553) has the molecular formula C47H87N3 and a molecular weight of 694.23 g/mol. Its IUPAC name is 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine
PubChem CID78109553
Molecular FormulaC47H87N3
Molecular Weight694.23 g/mol
Exact Mass693.69
IUPAC Name1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C47H87N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49-40-38-47(39-41-49)50-44-42-48(3)43-45-50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3
InChIKeyGYBSZZDSKWKACE-UHFFFAOYSA-N
XLogP13.47
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.23
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine?
The IUPAC name of 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine (CID 78109553) is 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine?
The canonical SMILES for 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine?
The InChIKey is GYBSZZDSKWKACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-46(49-40-38-47(39-41-49)50-44-42-48(3)43-45-50)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3.
What are the key properties of 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine?
1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine has a molecular weight of 694.23 g/mol, XLogP of 13.47, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptatriaconta-6,9,28,31-tetraen-19-ylpiperidin-4-yl)-4-methylpiperazine is sourced from PubChem (CID 78109553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).