3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide

C39H76N2O — CID 166762826

IUPAC3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCCCCCC)NC(=O)CCN(C)C
InChIInChI=1S/C39H76N2O/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(40-39(42)36-37-41(3)4)34-32-30-28-26-24-22-18-16-14-12-10-8-6-2/h13,15,19-20,38H,5-12,14,16-18,21-37H2,1-4H3,(H,40,42)/b15-13-,20-19-
InChIKeyCUTKPWHVTKGMPP-SESCJMQFSA-N
MW589.05 g/mol
LogP12.11
Rot. Bonds33

About 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide

3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide (PubChem CID 166762826) has the molecular formula C39H76N2O and a molecular weight of 589.05 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide
PubChem CID166762826
Molecular FormulaC39H76N2O
Molecular Weight589.05 g/mol
Exact Mass588.60
IUPAC Name3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCCCCCC)NC(=O)CCN(C)C
InChIInChI=1S/C39H76N2O/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(40-39(42)36-37-41(3)4)34-32-30-28-26-24-22-18-16-14-12-10-8-6-2/h13,15,19-20,38H,5-12,14,16-18,21-37H2,1-4H3,(H,40,42)/b15-13-,20-19-
InChIKeyCUTKPWHVTKGMPP-SESCJMQFSA-N
XLogP12.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 512.11
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

3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide
CID 130459049
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 138524490
N'-[3-(dimethylamino)propylcarbamoyl]-N'-ethyl-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]propanediamide
CID 177188911
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
acetamide;2-(dimethylamino)-N-[(Z)-heptacos-18-en-10-yl]acetamide
CID 157145997
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate
CID 123359769
3-(dimethylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide;3-(dimethylamino)propanoic acid;(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine;hydrochloride
CID 162018927
N-[(2S)-1-hydroxyoctadecan-2-yl]-16-oxoheptatriacont-28-enamide
CID 57156321
(9Z,12Z)-N-[(2R)-1-hydroxy-5-methylhexan-2-yl]octadeca-9,12-dienamide
CID 143858807
N-[2-(dimethylamino)ethyl]icosa-5,8,11,14-tetraenamide
CID 90799931
2-amino-6-(dimethylamino)-N',N'-bis[(9Z,12Z)-octadeca-9,12-dienyl]hexanehydrazide
CID 139508910

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide?
The IUPAC name of 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide (CID 166762826) is 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCCCCCCC)NC(=O)CCN(C)C.
What is the InChIKey of 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide?
The InChIKey is CUTKPWHVTKGMPP-SESCJMQFSA-N. The full InChI is InChI=1S/C39H76N2O/c1-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38(40-39(42)36-37-41(3)4)34-32-30-28-26-24-22-18-16-14-12-10-8-6-2/h13,15,19-20,38H,5-12,14,16-18,21-37H2,1-4H3,(H,40,42)/b15-13-,20-19-.
What are the key properties of 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide?
3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide has a molecular weight of 589.05 g/mol, XLogP of 12.11, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide is sourced from PubChem (CID 166762826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).