3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid

C49H100F3N5O4 — CID 87560222

IUPAC3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCN)CCCCN(CCCCCCCCCCCCCCCCCC)CCCNC(N)=O.O=C(OO)C(F)(F)F
InChIInChI=1S/C47H99N5O.C2HF3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51(45-37-39-48)43-35-36-44-52(46-38-40-50-47(49)53)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)8-7/h3-46,48H2,1-2H3,(H3,49,50,53);7H
InChIKeyAQIXOQSPDXOFIM-UHFFFAOYSA-N
MW880.36 g/mol
LogP13.87
Rot. Bonds46

About 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid

3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid (PubChem CID 87560222) has the molecular formula C49H100F3N5O4 and a molecular weight of 880.36 g/mol. Its IUPAC name is 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid.

Molecular Properties

Compound Name3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid
PubChem CID87560222
Molecular FormulaC49H100F3N5O4
Molecular Weight880.36 g/mol
Exact Mass879.77
IUPAC Name3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCN)CCCCN(CCCCCCCCCCCCCCCCCC)CCCNC(N)=O.O=C(OO)C(F)(F)F
InChIInChI=1S/C47H99N5O.C2HF3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51(45-37-39-48)43-35-36-44-52(46-38-40-50-47(49)53)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)8-7/h3-46,48H2,1-2H3,(H3,49,50,53);7H
InChIKeyAQIXOQSPDXOFIM-UHFFFAOYSA-N
XLogP13.87
TPSA134.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.36
LogP ≤ 513.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid?
The IUPAC name of 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid (CID 87560222) is 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid.
What is the SMILES notation for 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid?
The canonical SMILES for 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid is CCCCCCCCCCCCCCCCCCN(CCCN)CCCCN(CCCCCCCCCCCCCCCCCC)CCCNC(N)=O.O=C(OO)C(F)(F)F.
What is the InChIKey of 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid?
The InChIKey is AQIXOQSPDXOFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H99N5O.C2HF3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51(45-37-39-48)43-35-36-44-52(46-38-40-50-47(49)53)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)8-7/h3-46,48H2,1-2H3,(H3,49,50,53);7H.
What are the key properties of 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid?
3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid has a molecular weight of 880.36 g/mol, XLogP of 13.87, 46 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-aminopropyl(octadecyl)amino]butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid is sourced from PubChem (CID 87560222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).