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

C92H176N4 — CID 157153530

IUPAC1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane
SMILESC.C.C.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCC(N2CCN(C)CC2)CC1.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCCCC1
InChIInChI=1S/C47H87N3.C42H77N.3CH4/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3;11-14,17-20,42H,3-10,15-16,21-41H2,1-2H3;3*1H4/b14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-;;;
InChIKeyALNQUGVERYXYSQ-NWLZNNBSSA-N
MW1338.45 g/mol
LogP29.63
Rot. Bonds63

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

1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane (PubChem CID 157153530) has the molecular formula C92H176N4 and a molecular weight of 1338.45 g/mol. Its IUPAC name is 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane.

Molecular Properties

Compound Name1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane
PubChem CID157153530
Molecular FormulaC92H176N4
Molecular Weight1338.45 g/mol
Exact Mass1337.39
IUPAC Name1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane
SMILESC.C.C.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCC(N2CCN(C)CC2)CC1.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCCCC1
InChIInChI=1S/C47H87N3.C42H77N.3CH4/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3;11-14,17-20,42H,3-10,15-16,21-41H2,1-2H3;3*1H4/b14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-;;;
InChIKeyALNQUGVERYXYSQ-NWLZNNBSSA-N
XLogP29.63
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds63
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.45
LogP ≤ 529.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane?
The IUPAC name of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane (CID 157153530) is 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane.
What is the SMILES notation for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane?
The canonical SMILES for 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane is C.C.C.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCC(N2CCN(C)CC2)CC1.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N1CCCCC1.
What is the InChIKey of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane?
The InChIKey is ALNQUGVERYXYSQ-NWLZNNBSSA-N. The full InChI is InChI=1S/C47H87N3.C42H77N.3CH4/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;/h12-15,18-21,46-47H,4-11,16-17,22-45H2,1-3H3;11-14,17-20,42H,3-10,15-16,21-41H2,1-2H3;3*1H4/b14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-;;;.
What are the key properties of 1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane?
1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane has a molecular weight of 1338.45 g/mol, XLogP of 29.63, 63 rotatable bonds, 0 hydrogen bond donors, and 4 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]piperidine;1-[1-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperidin-4-yl]-4-methylpiperazine;methane is sourced from PubChem (CID 157153530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).