5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one

C52H88N2O4 — CID 139954737

IUPAC5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCCCN(CCCCCCC)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(CCCCCCC)CCCCCCC
InChIInChI=1S/C52H88N2O4/c1-5-9-13-17-25-37-53(38-26-18-14-10-6-2)41-29-33-49(55)45-57-43-47-31-21-23-35-51(47)52-36-24-22-32-48(52)44-58-46-50(56)34-30-42-54(39-27-19-15-11-7-3)40-28-20-16-12-8-4/h21-24,31-32,35-36H,5-20,25-30,33-34,37-46H2,1-4H3
InChIKeySIIPMYHTNZHYPJ-UHFFFAOYSA-N
MW805.29 g/mol
LogP13.57
Rot. Bonds41

About 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one

5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (PubChem CID 139954737) has the molecular formula C52H88N2O4 and a molecular weight of 805.29 g/mol. Its IUPAC name is 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
PubChem CID139954737
Molecular FormulaC52H88N2O4
Molecular Weight805.29 g/mol
Exact Mass804.67
IUPAC Name5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCCCN(CCCCCCC)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(CCCCCCC)CCCCCCC
InChIInChI=1S/C52H88N2O4/c1-5-9-13-17-25-37-53(38-26-18-14-10-6-2)41-29-33-49(55)45-57-43-47-31-21-23-35-51(47)52-36-24-22-32-48(52)44-58-46-50(56)34-30-42-54(39-27-19-15-11-7-3)40-28-20-16-12-8-4/h21-24,31-32,35-36H,5-20,25-30,33-34,37-46H2,1-4H3
InChIKeySIIPMYHTNZHYPJ-UHFFFAOYSA-N
XLogP13.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.29
LogP ≤ 513.57
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-[heptyl(pentyl)amino]-1-[[2-[2-[[5-[heptyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954382
5-[methyl(pentyl)amino]-1-[[2-[2-[[5-[methyl(pentyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954384
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139954791
5-[heptyl(octyl)amino]-1-[[3-[3-[[5-[heptyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955480
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
CID 139955378
5-(dipentylamino)-1-[[3-[3-[[5-(dipentylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
CID 139955664
1-[(2-nitrophenyl)methoxy]heptan-2-one
CID 70357345
N-[4-[[2-[2-[4-[decyl(methyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]-N-methyldecan-1-amine
CID 139954811
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
2-[10-(didecylamino)decyl]phenol
CID 151886880

Frequently Asked Questions

What is the IUPAC name of 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The IUPAC name of 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (CID 139954737) is 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.
What is the SMILES notation for 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The canonical SMILES for 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is CCCCCCCN(CCCCCCC)CCCC(=O)COCc1ccccc1-c1ccccc1COCC(=O)CCCN(CCCCCCC)CCCCCCC.
What is the InChIKey of 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The InChIKey is SIIPMYHTNZHYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88N2O4/c1-5-9-13-17-25-37-53(38-26-18-14-10-6-2)41-29-33-49(55)45-57-43-47-31-21-23-35-51(47)52-36-24-22-32-48(52)44-58-46-50(56)34-30-42-54(39-27-19-15-11-7-3)40-28-20-16-12-8-4/h21-24,31-32,35-36H,5-20,25-30,33-34,37-46H2,1-4H3.
What are the key properties of 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one has a molecular weight of 805.29 g/mol, XLogP of 13.57, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diheptylamino)-1-[[2-[2-[[5-(diheptylamino)-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is sourced from PubChem (CID 139954737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).