N-dodecyl-N-(dodecylcarbamoyl)henicosanamide

C46H92N2O2 — CID 54179843

IUPACN-dodecyl-N-(dodecylcarbamoyl)henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C46H92N2O2/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-45(49)48(44-41-38-35-32-21-18-15-12-9-6-3)46(50)47-43-40-37-34-31-20-17-14-11-8-5-2/h4-44H2,1-3H3,(H,47,50)
InChIKeyPBASBXBESAXAHS-UHFFFAOYSA-N
MW705.25 g/mol
LogP15.80
Rot. Bonds41

About N-dodecyl-N-(dodecylcarbamoyl)henicosanamide

N-dodecyl-N-(dodecylcarbamoyl)henicosanamide (PubChem CID 54179843) has the molecular formula C46H92N2O2 and a molecular weight of 705.25 g/mol. Its IUPAC name is N-dodecyl-N-(dodecylcarbamoyl)henicosanamide.

Molecular Properties

Compound NameN-dodecyl-N-(dodecylcarbamoyl)henicosanamide
PubChem CID54179843
Molecular FormulaC46H92N2O2
Molecular Weight705.25 g/mol
Exact Mass704.72
IUPAC NameN-dodecyl-N-(dodecylcarbamoyl)henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C46H92N2O2/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-45(49)48(44-41-38-35-32-21-18-15-12-9-6-3)46(50)47-43-40-37-34-31-20-17-14-11-8-5-2/h4-44H2,1-3H3,(H,47,50)
InChIKeyPBASBXBESAXAHS-UHFFFAOYSA-N
XLogP15.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.25
LogP ≤ 515.80
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

1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
1-(heptylcarbamoyl)-1-hexyl-3-(7-methyloctyl)urea
CID 123349591
1,1,3-tri(undecyl)urea
CID 168918847
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
1,3-dibutyl-1-(butylcarbamoyl)urea
CID 101342122
N-[2-[di(hexadecanoyl)amino]ethyl]-N-octadecanoyloctadecanamide
CID 88723391
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
methane;1,1,3-trioctylurea
CID 163789497
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752
oxiran-2-ylmethyl N-[6-[[8-(2-butoxyethoxycarbonylamino)octanoyl-[6-(oxiran-2-ylmethoxycarbonylamino)hexyl]carbamoyl]amino]hexyl]carbamate
CID 161131339
N,N-didecyl-8-(octylamino)octanamide
CID 172581253
ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate
CID 13083498

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-N-(dodecylcarbamoyl)henicosanamide?
The IUPAC name of N-dodecyl-N-(dodecylcarbamoyl)henicosanamide (CID 54179843) is N-dodecyl-N-(dodecylcarbamoyl)henicosanamide.
What is the SMILES notation for N-dodecyl-N-(dodecylcarbamoyl)henicosanamide?
The canonical SMILES for N-dodecyl-N-(dodecylcarbamoyl)henicosanamide is CCCCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-N-(dodecylcarbamoyl)henicosanamide?
The InChIKey is PBASBXBESAXAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92N2O2/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-45(49)48(44-41-38-35-32-21-18-15-12-9-6-3)46(50)47-43-40-37-34-31-20-17-14-11-8-5-2/h4-44H2,1-3H3,(H,47,50).
What are the key properties of N-dodecyl-N-(dodecylcarbamoyl)henicosanamide?
N-dodecyl-N-(dodecylcarbamoyl)henicosanamide has a molecular weight of 705.25 g/mol, XLogP of 15.80, 41 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-N-(dodecylcarbamoyl)henicosanamide is sourced from PubChem (CID 54179843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).