N',N'-dioctadecyl-N-pentylhexanediamide

C47H94N2O2 — CID 174301276

IUPACN',N'-dioctadecyl-N-pentylhexanediamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)NCCCCC
InChIInChI=1S/C47H94N2O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44-49(47(51)42-37-36-41-46(50)48-43-38-9-6-3)45-40-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-45H2,1-3H3,(H,48,50)
InChIKeyHRYICIYDRCIOGF-UHFFFAOYSA-N
MW719.28 g/mol
LogP15.20
Rot. Bonds43

About N',N'-dioctadecyl-N-pentylhexanediamide

N',N'-dioctadecyl-N-pentylhexanediamide (PubChem CID 174301276) has the molecular formula C47H94N2O2 and a molecular weight of 719.28 g/mol. Its IUPAC name is N',N'-dioctadecyl-N-pentylhexanediamide.

Molecular Properties

Compound NameN',N'-dioctadecyl-N-pentylhexanediamide
PubChem CID174301276
Molecular FormulaC47H94N2O2
Molecular Weight719.28 g/mol
Exact Mass718.73
IUPAC NameN',N'-dioctadecyl-N-pentylhexanediamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)NCCCCC
InChIInChI=1S/C47H94N2O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44-49(47(51)42-37-36-41-46(50)48-43-38-9-6-3)45-40-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-45H2,1-3H3,(H,48,50)
InChIKeyHRYICIYDRCIOGF-UHFFFAOYSA-N
XLogP15.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 515.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
N,N-didecyl-8-(octylamino)octanamide
CID 172581253
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558

Frequently Asked Questions

What is the IUPAC name of N',N'-dioctadecyl-N-pentylhexanediamide?
The IUPAC name of N',N'-dioctadecyl-N-pentylhexanediamide (CID 174301276) is N',N'-dioctadecyl-N-pentylhexanediamide.
What is the SMILES notation for N',N'-dioctadecyl-N-pentylhexanediamide?
The canonical SMILES for N',N'-dioctadecyl-N-pentylhexanediamide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)NCCCCC.
What is the InChIKey of N',N'-dioctadecyl-N-pentylhexanediamide?
The InChIKey is HRYICIYDRCIOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-39-44-49(47(51)42-37-36-41-46(50)48-43-38-9-6-3)45-40-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-45H2,1-3H3,(H,48,50).
What are the key properties of N',N'-dioctadecyl-N-pentylhexanediamide?
N',N'-dioctadecyl-N-pentylhexanediamide has a molecular weight of 719.28 g/mol, XLogP of 15.20, 43 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dioctadecyl-N-pentylhexanediamide is sourced from PubChem (CID 174301276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).