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

C47H89NO — CID 146479026

IUPAC(6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(CCC)CCC
InChIInChI=1S/C47H89NO/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47(49,43-39-40-46-48(44-7-3)45-8-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,49H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyJJTGFRDTKBDUOX-MLLZQYMOSA-N
MW684.23 g/mol
LogP15.42
Rot. Bonds39

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

(6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 146479026) has the molecular formula C47H89NO and a molecular weight of 684.23 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
PubChem CID146479026
Molecular FormulaC47H89NO
Molecular Weight684.23 g/mol
Exact Mass683.69
IUPAC Name(6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCN(CCC)CCC
InChIInChI=1S/C47H89NO/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47(49,43-39-40-46-48(44-7-3)45-8-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,49H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyJJTGFRDTKBDUOX-MLLZQYMOSA-N
XLogP15.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.23
LogP ≤ 515.42
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 (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The IUPAC name of (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (CID 146479026) is (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)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)CCCCN(CCC)CCC.
What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The InChIKey is JJTGFRDTKBDUOX-MLLZQYMOSA-N. The full InChI is InChI=1S/C47H89NO/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-47(49,43-39-40-46-48(44-7-3)45-8-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,49H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
(6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 684.23 g/mol, XLogP of 15.42, 39 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-19-[4-(dipropylamino)butyl]heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 146479026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).