3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid

C31H64F3N5O4 — CID 87559972

IUPAC3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCNCCCN)CCCNC(N)=O.O=C(OO)C(F)(F)F
InChIInChI=1S/C29H63N5O.C2HF3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-34(28-21-25-33-29(31)35)27-19-17-23-32-24-20-22-30;3-2(4,5)1(6)8-7/h32H,2-28,30H2,1H3,(H3,31,33,35);7H
InChIKeyHIFSEWMZDKCHAR-UHFFFAOYSA-N
MW627.88 g/mol
LogP6.89
Rot. Bonds29

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

3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid (PubChem CID 87559972) has the molecular formula C31H64F3N5O4 and a molecular weight of 627.88 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid
PubChem CID87559972
Molecular FormulaC31H64F3N5O4
Molecular Weight627.88 g/mol
Exact Mass627.49
IUPAC Name3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCNCCCN)CCCNC(N)=O.O=C(OO)C(F)(F)F
InChIInChI=1S/C29H63N5O.C2HF3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-34(28-21-25-33-29(31)35)27-19-17-23-32-24-20-22-30;3-2(4,5)1(6)8-7/h32H,2-28,30H2,1H3,(H3,31,33,35);7H
InChIKeyHIFSEWMZDKCHAR-UHFFFAOYSA-N
XLogP6.89
TPSA142.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.88
LogP ≤ 56.89
H-Bond Donors ≤ 55
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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Related Compounds

CID 177648521
CID 177648521
CID 87559533
CID 87559533
CID 87560222
CID 87560222
CID 88098310
CID 88098310
CID 173494904
CID 173494904

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid?
The IUPAC name of 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid (CID 87559972) is 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid.
What is the SMILES notation for 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid?
The canonical SMILES for 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid is CCCCCCCCCCCCCCCCCCN(CCCCNCCCN)CCCNC(N)=O.O=C(OO)C(F)(F)F.
What is the InChIKey of 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid?
The InChIKey is HIFSEWMZDKCHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H63N5O.C2HF3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-34(28-21-25-33-29(31)35)27-19-17-23-32-24-20-22-30;3-2(4,5)1(6)8-7/h32H,2-28,30H2,1H3,(H3,31,33,35);7H.
What are the key properties of 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid?
3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid has a molecular weight of 627.88 g/mol, XLogP of 6.89, 29 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)butyl-octadecylamino]propylurea;2,2,2-trifluoroethaneperoxoic acid is sourced from PubChem (CID 87559972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).