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

C44H82N2O — CID 166762829

IUPAC3-[3-(dimethylamino)propyl]-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)NC1OC1CCCN(C)C
InChIInChI=1S/C44H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(45-44-43(47-44)40-37-41-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-45H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyLVKUIZIMCHRECR-KWXKLSQISA-N
MW655.15 g/mol
LogP13.42
Rot. Bonds36

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

3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine (PubChem CID 166762829) has the molecular formula C44H82N2O and a molecular weight of 655.15 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine
PubChem CID166762829
Molecular FormulaC44H82N2O
Molecular Weight655.15 g/mol
Exact Mass654.64
IUPAC Name3-[3-(dimethylamino)propyl]-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)NC1OC1CCCN(C)C
InChIInChI=1S/C44H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(45-44-43(47-44)40-37-41-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-45H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyLVKUIZIMCHRECR-KWXKLSQISA-N
XLogP13.42
TPSA27.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.15
LogP ≤ 513.42
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-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine?
The IUPAC name of 3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine (CID 166762829) is 3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-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)NC1OC1CCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine?
The InChIKey is LVKUIZIMCHRECR-KWXKLSQISA-N. The full InChI is InChI=1S/C44H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(45-44-43(47-44)40-37-41-46(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-45H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine?
3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine has a molecular weight of 655.15 g/mol, XLogP of 13.42, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxiran-2-amine is sourced from PubChem (CID 166762829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).