1,1,3-tri(undecyl)urea

C34H70N2O — CID 168918847

IUPAC1,1,3-tri(undecyl)urea
SMILESCCCCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C34H70N2O/c1-4-7-10-13-16-19-22-25-28-31-35-34(37)36(32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h4-33H2,1-3H3,(H,35,37)
InChIKeyHJHKMUZXVCMFFM-UHFFFAOYSA-N
MW522.95 g/mol
LogP11.59
Rot. Bonds30

About 1,1,3-tri(undecyl)urea

1,1,3-tri(undecyl)urea (PubChem CID 168918847) has the molecular formula C34H70N2O and a molecular weight of 522.95 g/mol. Its IUPAC name is 1,1,3-tri(undecyl)urea.

Molecular Properties

Compound Name1,1,3-tri(undecyl)urea
PubChem CID168918847
Molecular FormulaC34H70N2O
Molecular Weight522.95 g/mol
Exact Mass522.55
IUPAC Name1,1,3-tri(undecyl)urea
SMILESCCCCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C34H70N2O/c1-4-7-10-13-16-19-22-25-28-31-35-34(37)36(32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h4-33H2,1-3H3,(H,35,37)
InChIKeyHJHKMUZXVCMFFM-UHFFFAOYSA-N
XLogP11.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;1,1,3-trioctylurea
CID 163789497
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
1-octyl-1,3-dipropylurea
CID 87897947
1,3-diheptyl-1-(hexylcarbamoyl)urea
CID 89190547
CID 88947493
CID 88947493
6-[[butyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 61447424
N,N'-diheptyloxamide
CID 3417538
6-(dipropylcarbamoylamino)hexanoic acid
CID 61181306
1,1,3-trihexylthiourea
CID 19875506
N-dodecyl-N-(dodecylcarbamoyl)henicosanamide
CID 54179843
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tri(undecyl)urea?
The IUPAC name of 1,1,3-tri(undecyl)urea (CID 168918847) is 1,1,3-tri(undecyl)urea.
What is the SMILES notation for 1,1,3-tri(undecyl)urea?
The canonical SMILES for 1,1,3-tri(undecyl)urea is CCCCCCCCCCCNC(=O)N(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 1,1,3-tri(undecyl)urea?
The InChIKey is HJHKMUZXVCMFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N2O/c1-4-7-10-13-16-19-22-25-28-31-35-34(37)36(32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h4-33H2,1-3H3,(H,35,37).
What are the key properties of 1,1,3-tri(undecyl)urea?
1,1,3-tri(undecyl)urea has a molecular weight of 522.95 g/mol, XLogP of 11.59, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tri(undecyl)urea is sourced from PubChem (CID 168918847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).