3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine

C43H80N2O — CID 166762817

IUPAC3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC1OC1CCN(C)C
InChIInChI=1S/C43H80N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44-43-42(46-43)39-40-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-44H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyYGHDFGWWVJHEST-KWXKLSQISA-N
MW641.13 g/mol
LogP13.03
Rot. Bonds35

About 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine

3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine (PubChem CID 166762817) has the molecular formula C43H80N2O and a molecular weight of 641.13 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine
PubChem CID166762817
Molecular FormulaC43H80N2O
Molecular Weight641.13 g/mol
Exact Mass640.63
IUPAC Name3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC1OC1CCN(C)C
InChIInChI=1S/C43H80N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44-43-42(46-43)39-40-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-44H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyYGHDFGWWVJHEST-KWXKLSQISA-N
XLogP13.03
TPSA27.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.13
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine (CID 166762817) is 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC1OC1CCN(C)C.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine?
The InChIKey is YGHDFGWWVJHEST-KWXKLSQISA-N. The full InChI is InChI=1S/C43H80N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(44-43-42(46-43)39-40-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-44H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine?
3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine has a molecular weight of 641.13 g/mol, XLogP of 13.03, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine is sourced from PubChem (CID 166762817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).