N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide

C54H108N4O2 — CID 6149819

IUPACN-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(C/C=C/CN(C(=O)CCCCCCCCCCCCCCC)C(C)CCCN(CC)CC)C(C)CCCN(CC)CC
InChIInChI=1S/C54H108N4O2/c1-9-15-17-19-21-23-25-27-29-31-33-35-37-45-53(59)57(51(7)43-41-47-55(11-3)12-4)49-39-40-50-58(52(8)44-42-48-56(13-5)14-6)54(60)46-38-36-34-32-30-28-26-24-22-20-18-16-10-2/h39-40,51-52H,9-38,41-50H2,1-8H3/b40-39+
InChIKeyMDIGZCVPUXNJCJ-XQQUEIPISA-N
MW845.48 g/mol
LogP15.18
Rot. Bonds46

About N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide

N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide (PubChem CID 6149819) has the molecular formula C54H108N4O2 and a molecular weight of 845.48 g/mol. Its IUPAC name is N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide.

Molecular Properties

Compound NameN-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide
PubChem CID6149819
Molecular FormulaC54H108N4O2
Molecular Weight845.48 g/mol
Exact Mass844.85
IUPAC NameN-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(C/C=C/CN(C(=O)CCCCCCCCCCCCCCC)C(C)CCCN(CC)CC)C(C)CCCN(CC)CC
InChIInChI=1S/C54H108N4O2/c1-9-15-17-19-21-23-25-27-29-31-33-35-37-45-53(59)57(51(7)43-41-47-55(11-3)12-4)49-39-40-50-58(52(8)44-42-48-56(13-5)14-6)54(60)46-38-36-34-32-30-28-26-24-22-20-18-16-10-2/h39-40,51-52H,9-38,41-50H2,1-8H3/b40-39+
InChIKeyMDIGZCVPUXNJCJ-XQQUEIPISA-N
XLogP15.18
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.48
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]decanamide
CID 5115616
butyl-[5-(diethylamino)pentan-2-yl]carbamic acid
CID 57352771
N-[5-(diethylamino)pentan-2-yl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]heptanamide
CID 5097311
N-[5-(diethylamino)pentan-2-yl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]octanamide
CID 5168715
N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide
CID 98525192
N-(4-aminophenyl)-N-[(2R)-5-(diethylamino)pentan-2-yl]hexadecanamide
CID 98525194
N-heptan-2-yl-N-hexylbutanamide
CID 89281566
N-(2-bromoethyl)-N-propan-2-ylnonanamide
CID 80665371
N-[3-[5-(diethylamino)pentan-2-ylamino]-3-oxopropyl]-N-(1-phenylethyl)dodecanamide
CID 42699290
N-ethyl-N-(1-hydroxyethyl)hexanamide
CID 174417992
N-(1-phenylethyl)-N-[(E)-3-phenylprop-2-enyl]hexanamide
CID 42696067
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide?
The IUPAC name of N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide (CID 6149819) is N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide.
What is the SMILES notation for N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide?
The canonical SMILES for N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N(C/C=C/CN(C(=O)CCCCCCCCCCCCCCC)C(C)CCCN(CC)CC)C(C)CCCN(CC)CC.
What is the InChIKey of N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide?
The InChIKey is MDIGZCVPUXNJCJ-XQQUEIPISA-N. The full InChI is InChI=1S/C54H108N4O2/c1-9-15-17-19-21-23-25-27-29-31-33-35-37-45-53(59)57(51(7)43-41-47-55(11-3)12-4)49-39-40-50-58(52(8)44-42-48-56(13-5)14-6)54(60)46-38-36-34-32-30-28-26-24-22-20-18-16-10-2/h39-40,51-52H,9-38,41-50H2,1-8H3/b40-39+.
What are the key properties of N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide?
N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide has a molecular weight of 845.48 g/mol, XLogP of 15.18, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide is sourced from PubChem (CID 6149819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).