2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide

C41H76N2O — CID 78109585

IUPAC2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)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)
InChIKeyPRFMJJJHANAIMD-UHFFFAOYSA-N
MW613.07 g/mol
LogP12.44
Rot. Bonds33

About 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide

2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide (PubChem CID 78109585) has the molecular formula C41H76N2O and a molecular weight of 613.07 g/mol. Its IUPAC name is 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide
PubChem CID78109585
Molecular FormulaC41H76N2O
Molecular Weight613.07 g/mol
Exact Mass612.60
IUPAC Name2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)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)
InChIKeyPRFMJJJHANAIMD-UHFFFAOYSA-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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Related Compounds

N,N-Diethyl-N'-oleoylethylenediamine
CID 5368041
Acetamide, N-oleyl-
CID 5961270
(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide
CID 57414271
(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-1-oxohexan-2-yl]octadec-9-enamide
CID 57414406
(Z)-N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-aminobutanoyl)amino]hexan-2-yl]octadec-9-enamide
CID 57414407
N-[3-[acetyl-[3-[(10Z)-1-azacyclopentadec-10-en-1-yl]propyl]amino]propyl]acetamide
CID 15347440
(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide
CID 52942322
N-[3-[acetyl-[3-(1-azacyclopentadec-10-en-1-yl)propyl]amino]propyl]acetamide
CID 73192557
(Z)-N-[2-[2-aminoethyl-[(Z)-octadec-9-enoyl]amino]ethyl]octadec-9-enamide
CID 5467178
(9Z)-N-[2-(Dimethylamino)ethyl]octadec-9-enamide
CID 54600199
N-(2-diethylaminoethyl)-oleamide
CID 6146519
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 51970034

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide?
The IUPAC name of 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide (CID 78109585) is 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide.
What is the SMILES notation for 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide?
The canonical SMILES for 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)NC(=O)CN(C)C.
What is the InChIKey of 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide?
The InChIKey is PRFMJJJHANAIMD-UHFFFAOYSA-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).
What are the key properties of 2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide?
2-(dimethylamino)-N-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide 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-heptatriaconta-6,9,28,31-tetraen-19-ylacetamide is sourced from PubChem (CID 78109585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).