1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea

C44H86N4O2 — CID 159541193

IUPAC1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-43(49)47-41-37-33-34-38-42-48-44(50)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3,(H2,45,47,49)(H2,46,48,50)/b19-17-,20-18-
InChIKeyDMALVJGLDYADMY-CLFAGFIQSA-N
MW703.20 g/mol
LogP13.22
Rot. Bonds39

About 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea

1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea (PubChem CID 159541193) has the molecular formula C44H86N4O2 and a molecular weight of 703.20 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
PubChem CID159541193
Molecular FormulaC44H86N4O2
Molecular Weight703.20 g/mol
Exact Mass702.68
IUPAC Name1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C44H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-43(49)47-41-37-33-34-38-42-48-44(50)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3,(H2,45,47,49)(H2,46,48,50)/b19-17-,20-18-
InChIKeyDMALVJGLDYADMY-CLFAGFIQSA-N
XLogP13.22
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.20
LogP ≤ 513.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea with MolForge

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Related Compounds

1-octadec-9-enyl-3-propylurea
CID 85374995
1-[(Z)-8-bromooct-5-enyl]-3-pentylurea
CID 89036470
1-butyl-3-octylurea
CID 17269600
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea?
The IUPAC name of 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea (CID 159541193) is 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea?
The canonical SMILES for 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea is CCCCCCCC/C=C\CCCCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea?
The InChIKey is DMALVJGLDYADMY-CLFAGFIQSA-N. The full InChI is InChI=1S/C44H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45-43(49)47-41-37-33-34-38-42-48-44(50)46-40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42H2,1-2H3,(H2,45,47,49)(H2,46,48,50)/b19-17-,20-18-.
What are the key properties of 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea?
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea has a molecular weight of 703.20 g/mol, XLogP of 13.22, 39 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea is sourced from PubChem (CID 159541193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).