3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid

C49H95F3N2O6 — CID 175996987

IUPAC3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)OCCC(CCCC)CCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C47H94N2O4.C2HF3O2/c1-5-9-13-15-19-25-34-45(35-26-20-16-14-10-6-2)53-47(51)37-28-22-18-24-30-41-49(42-31-39-48)40-29-23-17-21-27-36-46(50)52-43-38-44(32-11-7-3)33-12-8-4;3-2(4,5)1(6)7/h44-45H,5-43,48H2,1-4H3;(H,6,7)
InChIKeyONYKWCNBROQDMV-UHFFFAOYSA-N
MW865.30 g/mol
LogP14.29
Rot. Bonds43

About 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid

3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid (PubChem CID 175996987) has the molecular formula C49H95F3N2O6 and a molecular weight of 865.30 g/mol. Its IUPAC name is 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid
PubChem CID175996987
Molecular FormulaC49H95F3N2O6
Molecular Weight865.30 g/mol
Exact Mass864.71
IUPAC Name3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)OCCC(CCCC)CCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C47H94N2O4.C2HF3O2/c1-5-9-13-15-19-25-34-45(35-26-20-16-14-10-6-2)53-47(51)37-28-22-18-24-30-41-49(42-31-39-48)40-29-23-17-21-27-36-46(50)52-43-38-44(32-11-7-3)33-12-8-4;3-2(4,5)1(6)7/h44-45H,5-43,48H2,1-4H3;(H,6,7)
InChIKeyONYKWCNBROQDMV-UHFFFAOYSA-N
XLogP14.29
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.30
LogP ≤ 514.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
CID 146447905
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652

Frequently Asked Questions

What is the IUPAC name of 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid (CID 175996987) is 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCN)CCCCCCCC(=O)OCCC(CCCC)CCCC.O=C(O)C(F)(F)F.
What is the InChIKey of 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid?
The InChIKey is ONYKWCNBROQDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O4.C2HF3O2/c1-5-9-13-15-19-25-34-45(35-26-20-16-14-10-6-2)53-47(51)37-28-22-18-24-30-41-49(42-31-39-48)40-29-23-17-21-27-36-46(50)52-43-38-44(32-11-7-3)33-12-8-4;3-2(4,5)1(6)7/h44-45H,5-43,48H2,1-4H3;(H,6,7).
What are the key properties of 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid?
3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid has a molecular weight of 865.30 g/mol, XLogP of 14.29, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175996987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).