1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine

C42H78N2 — CID 71544788

IUPAC1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCN(C)CC1
InChIInChI=1S/C42H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44-40-38-43(3)39-41-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyGSYJVIWJXDYYCW-QYCRHRGJSA-N
MW611.10 g/mol
LogP13.01
Rot. Bonds31

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

1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine (PubChem CID 71544788) has the molecular formula C42H78N2 and a molecular weight of 611.10 g/mol. Its IUPAC name is 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine
PubChem CID71544788
Molecular FormulaC42H78N2
Molecular Weight611.10 g/mol
Exact Mass610.62
IUPAC Name1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCN(C)CC1
InChIInChI=1S/C42H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44-40-38-43(3)39-41-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyGSYJVIWJXDYYCW-QYCRHRGJSA-N
XLogP13.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 513.01
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'}

Analyze 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine with MolForge

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Related Compounds

CID 73684984
CID 73684984
CID 90766362
CID 90766362
CID 129812754
CID 129812754
CID 9875623
CID 9875623
CID 13947586
CID 13947586
CID 21399228
CID 21399228
CID 21399233
CID 21399233
CID 21399240
CID 21399240
CID 21399242
CID 21399242
CID 44155178
CID 44155178
CID 53685053
CID 53685053
CID 53904146
CID 53904146

Frequently Asked Questions

What is the IUPAC name of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine?
The IUPAC name of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine (CID 71544788) is 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine?
The canonical SMILES for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCN(C)CC1.
What is the InChIKey of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine?
The InChIKey is GSYJVIWJXDYYCW-QYCRHRGJSA-N. The full InChI is InChI=1S/C42H78N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44-40-38-43(3)39-41-44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine?
1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine has a molecular weight of 611.10 g/mol, XLogP of 13.01, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]-4-methylpiperazine is sourced from PubChem (CID 71544788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).