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

C41H80N2O — CID 71553668

IUPAC2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)NC(=O)CN(C)C
InChIInChI=1S/C41H80N2O/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/h19-22,40H,5-18,23-39H2,1-4H3,(H,42,44)/b21-19-,22-20-
InChIKeyHEGNHZQEXIOGKQ-WRBBJXAJSA-N
MW617.10 g/mol
LogP12.89
Rot. Bonds35

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

2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide (PubChem CID 71553668) has the molecular formula C41H80N2O and a molecular weight of 617.10 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide
PubChem CID71553668
Molecular FormulaC41H80N2O
Molecular Weight617.10 g/mol
Exact Mass616.63
IUPAC Name2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)NC(=O)CN(C)C
InChIInChI=1S/C41H80N2O/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/h19-22,40H,5-18,23-39H2,1-4H3,(H,42,44)/b21-19-,22-20-
InChIKeyHEGNHZQEXIOGKQ-WRBBJXAJSA-N
XLogP12.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 512.89
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-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide (CID 71553668) is 2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)NC(=O)CN(C)C.
What is the InChIKey of 2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide?
The InChIKey is HEGNHZQEXIOGKQ-WRBBJXAJSA-N. The full InChI is InChI=1S/C41H80N2O/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/h19-22,40H,5-18,23-39H2,1-4H3,(H,42,44)/b21-19-,22-20-.
What are the key properties of 2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide?
2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide has a molecular weight of 617.10 g/mol, XLogP of 12.89, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]acetamide is sourced from PubChem (CID 71553668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).