formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate

C46H92N2O5 — CID 170756926

IUPACformic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCNC(C)=O.O=CO
InChIInChI=1S/C45H90N2O3.CH2O2/c1-5-8-11-14-17-26-33-42-50-45(49)37-30-23-19-25-32-40-47(41-38-46-43(4)48)39-31-24-18-22-29-36-44(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3;2-1-3/h44H,5-42H2,1-4H3,(H,46,48);1H,(H,2,3)
InChIKeyYQFFHBMVXVLFBK-UHFFFAOYSA-N
MW753.25 g/mol
LogP13.22
Rot. Bonds41

About formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate

formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate (PubChem CID 170756926) has the molecular formula C46H92N2O5 and a molecular weight of 753.25 g/mol. Its IUPAC name is formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate.

Molecular Properties

Compound Nameformic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate
PubChem CID170756926
Molecular FormulaC46H92N2O5
Molecular Weight753.25 g/mol
Exact Mass752.70
IUPAC Nameformic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCNC(C)=O.O=CO
InChIInChI=1S/C45H90N2O3.CH2O2/c1-5-8-11-14-17-26-33-42-50-45(49)37-30-23-19-25-32-40-47(41-38-46-43(4)48)39-31-24-18-22-29-36-44(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3;2-1-3/h44H,5-42H2,1-4H3,(H,46,48);1H,(H,2,3)
InChIKeyYQFFHBMVXVLFBK-UHFFFAOYSA-N
XLogP13.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.25
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
CID 174286558
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate
CID 170754802
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943
6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate
CID 167299126
dodecyl 6-acetamidohexanoate
CID 21259378
dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644

Frequently Asked Questions

What is the IUPAC name of formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate?
The IUPAC name of formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate (CID 170756926) is formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate.
What is the SMILES notation for formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate?
The canonical SMILES for formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCNC(C)=O.O=CO.
What is the InChIKey of formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate?
The InChIKey is YQFFHBMVXVLFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90N2O3.CH2O2/c1-5-8-11-14-17-26-33-42-50-45(49)37-30-23-19-25-32-40-47(41-38-46-43(4)48)39-31-24-18-22-29-36-44(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3;2-1-3/h44H,5-42H2,1-4H3,(H,46,48);1H,(H,2,3).
What are the key properties of formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate?
formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate has a molecular weight of 753.25 g/mol, XLogP of 13.22, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate is sourced from PubChem (CID 170756926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).