(6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol

C42H79NO — CID 130471894

IUPAC(6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCNC
InChIInChI=1S/C42H79NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42(44,40-36-37-41-43-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyJVKQCUAJIBBLLJ-QYCRHRGJSA-N
MW614.10 g/mol
LogP13.51
Rot. Bonds35

About (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 130471894) has the molecular formula C42H79NO and a molecular weight of 614.10 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
PubChem CID130471894
Molecular FormulaC42H79NO
Molecular Weight614.10 g/mol
Exact Mass613.62
IUPAC Name(6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCNC
InChIInChI=1S/C42H79NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42(44,40-36-37-41-43-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyJVKQCUAJIBBLLJ-QYCRHRGJSA-N
XLogP13.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.10
LogP ≤ 513.51
H-Bond Donors ≤ 52
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 (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The IUPAC name of (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (CID 130471894) is (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCNC.
What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The InChIKey is JVKQCUAJIBBLLJ-QYCRHRGJSA-N. The full InChI is InChI=1S/C42H79NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42(44,40-36-37-41-43-3)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
(6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 614.10 g/mol, XLogP of 13.51, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-19-[4-(methylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 130471894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).