1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine

C46H86N4 — CID 123542715

IUPAC1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N1CCN(CCN2CCNC2)CC1
InChIInChI=1S/C46H86N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46(50-43-41-48(42-44-50)39-40-49-38-37-47-45-49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-47H,3-10,15-16,21-45H2,1-2H3
InChIKeyBNOZLGDSZONQTG-UHFFFAOYSA-N
MW695.22 g/mol
LogP12.24
Rot. Bonds34

About 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine

1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine (PubChem CID 123542715) has the molecular formula C46H86N4 and a molecular weight of 695.22 g/mol. Its IUPAC name is 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine.

Molecular Properties

Compound Name1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine
PubChem CID123542715
Molecular FormulaC46H86N4
Molecular Weight695.22 g/mol
Exact Mass694.69
IUPAC Name1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N1CCN(CCN2CCNC2)CC1
InChIInChI=1S/C46H86N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46(50-43-41-48(42-44-50)39-40-49-38-37-47-45-49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-47H,3-10,15-16,21-45H2,1-2H3
InChIKeyBNOZLGDSZONQTG-UHFFFAOYSA-N
XLogP12.24
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.22
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine?
The IUPAC name of 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine (CID 123542715) is 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine.
What is the SMILES notation for 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine?
The canonical SMILES for 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N1CCN(CCN2CCNC2)CC1.
What is the InChIKey of 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine?
The InChIKey is BNOZLGDSZONQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46(50-43-41-48(42-44-50)39-40-49-38-37-47-45-49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,46-47H,3-10,15-16,21-45H2,1-2H3.
What are the key properties of 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine?
1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine has a molecular weight of 695.22 g/mol, XLogP of 12.24, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine is sourced from PubChem (CID 123542715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).