5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one

C54H92N2O4 — CID 139955480

IUPAC5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCCCCN(CCCCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C54H92N2O4/c1-5-9-13-17-21-25-39-55(37-23-19-15-11-7-3)41-29-35-53(57)47-59-45-49-31-27-33-51(43-49)52-34-28-32-50(44-52)46-60-48-54(58)36-30-42-56(38-24-20-16-12-8-4)40-26-22-18-14-10-6-2/h27-28,31-34,43-44H,5-26,29-30,35-42,45-48H2,1-4H3
InChIKeyPZMPQXLRBVNRAQ-UHFFFAOYSA-N
MW833.34 g/mol
LogP14.35
Rot. Bonds43

About 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one

5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (PubChem CID 139955480) has the molecular formula C54H92N2O4 and a molecular weight of 833.34 g/mol. Its IUPAC name is 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
PubChem CID139955480
Molecular FormulaC54H92N2O4
Molecular Weight833.34 g/mol
Exact Mass832.71
IUPAC Name5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCCCCN(CCCCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C54H92N2O4/c1-5-9-13-17-21-25-39-55(37-23-19-15-11-7-3)41-29-35-53(57)47-59-45-49-31-27-33-51(43-49)52-34-28-32-50(44-52)46-60-48-54(58)36-30-42-56(38-24-20-16-12-8-4)40-26-22-18-14-10-6-2/h27-28,31-34,43-44H,5-26,29-30,35-42,45-48H2,1-4H3
InChIKeyPZMPQXLRBVNRAQ-UHFFFAOYSA-N
XLogP14.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.34
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954791
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955664
N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
CID 139955843
N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
CID 139954217
[3-[3-[3-[heptyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[heptyl(octyl)amino]propanoate
CID 139954987
[3-[3-[3-[hexyl(pentyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[hexyl(pentyl)amino]propanoate
CID 139954114
N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine
CID 139955896
5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954737
5-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954382
5-chloro-1-[[3-[3-[(5-chloro-2-oxopentoxy)methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139956007
[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
CID 139955091
[3-[3-[3-[methyl(octyl)amino]propanoyloxymethyl]phenyl]phenyl]methyl 3-[methyl(octyl)amino]propanoate
CID 139955286

Frequently Asked Questions

What is the IUPAC name of 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The IUPAC name of 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (CID 139955480) is 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.
What is the SMILES notation for 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The canonical SMILES for 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is CCCCCCCCN(CCCCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCCCC)CCCCCCCC)c2)c1.
What is the InChIKey of 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The InChIKey is PZMPQXLRBVNRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H92N2O4/c1-5-9-13-17-21-25-39-55(37-23-19-15-11-7-3)41-29-35-53(57)47-59-45-49-31-27-33-51(43-49)52-34-28-32-50(44-52)46-60-48-54(58)36-30-42-56(38-24-20-16-12-8-4)40-26-22-18-14-10-6-2/h27-28,31-34,43-44H,5-26,29-30,35-42,45-48H2,1-4H3.
What are the key properties of 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one has a molecular weight of 833.34 g/mol, XLogP of 14.35, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is sourced from PubChem (CID 139955480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).