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

C44H83NO — CID 146479024

IUPAC(6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]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(C)CC
InChIInChI=1S/C44H83NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44(46,42-38-39-43-45(4)7-3)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,46H,5-13,18-19,24-43H2,1-4H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyLDKPXJIYOORTIT-ZPPAUJSGSA-N
MW642.15 g/mol
LogP14.25
Rot. Bonds36

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

(6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 146479024) has the molecular formula C44H83NO and a molecular weight of 642.15 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol
PubChem CID146479024
Molecular FormulaC44H83NO
Molecular Weight642.15 g/mol
Exact Mass641.65
IUPAC Name(6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]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(C)CC
InChIInChI=1S/C44H83NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44(46,42-38-39-43-45(4)7-3)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,46H,5-13,18-19,24-43H2,1-4H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyLDKPXJIYOORTIT-ZPPAUJSGSA-N
XLogP14.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.15
LogP ≤ 514.25
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-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The IUPAC name of (6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol (CID 146479024) is (6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]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(C)CC.
What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
The InChIKey is LDKPXJIYOORTIT-ZPPAUJSGSA-N. The full InChI is InChI=1S/C44H83NO/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44(46,42-38-39-43-45(4)7-3)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h14-17,20-23,46H,5-13,18-19,24-43H2,1-4H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of (6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol?
(6Z,9Z,28Z,31Z)-19-[4-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 642.15 g/mol, XLogP of 14.25, 36 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-[ethyl(methyl)amino]butyl]heptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 146479024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).