2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide

C41H76N2O — CID 71553414

IUPAC2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CN(C)C
InChIInChI=1S/C41H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(42-41(44)39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3,(H,42,44)/b15-13-,16-14-,21-19-,22-20-
InChIKeyPRFMJJJHANAIMD-KWXKLSQISA-N
MW613.07 g/mol
LogP12.44
Rot. Bonds33

About 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide

2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide (PubChem CID 71553414) has the molecular formula C41H76N2O and a molecular weight of 613.07 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide
PubChem CID71553414
Molecular FormulaC41H76N2O
Molecular Weight613.07 g/mol
Exact Mass612.60
IUPAC Name2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CN(C)C
InChIInChI=1S/C41H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(42-41(44)39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3,(H,42,44)/b15-13-,16-14-,21-19-,22-20-
InChIKeyPRFMJJJHANAIMD-KWXKLSQISA-N
XLogP12.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 512.44
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 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide (CID 71553414) is 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CN(C)C.
What is the InChIKey of 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide?
The InChIKey is PRFMJJJHANAIMD-KWXKLSQISA-N. The full InChI is InChI=1S/C41H76N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(42-41(44)39-43(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3,(H,42,44)/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide?
2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide has a molecular weight of 613.07 g/mol, XLogP of 12.44, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]acetamide is sourced from PubChem (CID 71553414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).