3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine

C41H77NO — CID 89074555

IUPAC3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCNC
InChIInChI=1S/C41H77NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(43-40-36-39-42-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyYRSFLOVZEYDSHI-QYCRHRGJSA-N
MW600.07 g/mol
LogP13.39
Rot. Bonds35

About 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine

3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine (PubChem CID 89074555) has the molecular formula C41H77NO and a molecular weight of 600.07 g/mol. Its IUPAC name is 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine
PubChem CID89074555
Molecular FormulaC41H77NO
Molecular Weight600.07 g/mol
Exact Mass599.60
IUPAC Name3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCNC
InChIInChI=1S/C41H77NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(43-40-36-39-42-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyYRSFLOVZEYDSHI-QYCRHRGJSA-N
XLogP13.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.07
LogP ≤ 513.39
H-Bond Donors ≤ 51
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 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine?
The IUPAC name of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine (CID 89074555) is 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine?
The canonical SMILES for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OCCCNC.
What is the InChIKey of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine?
The InChIKey is YRSFLOVZEYDSHI-QYCRHRGJSA-N. The full InChI is InChI=1S/C41H77NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(43-40-36-39-42-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine?
3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine has a molecular weight of 600.07 g/mol, XLogP of 13.39, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N-methylpropan-1-amine is sourced from PubChem (CID 89074555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).