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

C52H88N2O4 — CID 139954791

IUPAC5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCCCCN(CCCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C52H88N2O4/c1-5-9-13-17-19-23-37-53(35-21-15-11-7-3)39-27-33-51(55)45-57-43-47-29-25-31-49(41-47)50-32-26-30-48(42-50)44-58-46-52(56)34-28-40-54(36-22-16-12-8-4)38-24-20-18-14-10-6-2/h25-26,29-32,41-42H,5-24,27-28,33-40,43-46H2,1-4H3
InChIKeyZIQGNTYQQKEFEU-UHFFFAOYSA-N
MW805.29 g/mol
LogP13.57
Rot. Bonds41

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

5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (PubChem CID 139954791) has the molecular formula C52H88N2O4 and a molecular weight of 805.29 g/mol. Its IUPAC name is 5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
PubChem CID139954791
Molecular FormulaC52H88N2O4
Molecular Weight805.29 g/mol
Exact Mass804.67
IUPAC Name5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one
SMILESCCCCCCCCN(CCCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C52H88N2O4/c1-5-9-13-17-19-23-37-53(35-21-15-11-7-3)39-27-33-51(55)45-57-43-47-29-25-31-49(41-47)50-32-26-30-48(42-50)44-58-46-52(56)34-28-40-54(36-22-16-12-8-4)38-24-20-18-14-10-6-2/h25-26,29-32,41-42H,5-24,27-28,33-40,43-46H2,1-4H3
InChIKeyZIQGNTYQQKEFEU-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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Frequently Asked Questions

What is the IUPAC name of 5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The IUPAC name of 5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one (CID 139954791) is 5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one.
What is the SMILES notation for 5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The canonical SMILES for 5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is CCCCCCCCN(CCCCCC)CCCC(=O)COCc1cccc(-c2cccc(COCC(=O)CCCN(CCCCCC)CCCCCCCC)c2)c1.
What is the InChIKey of 5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
The InChIKey is ZIQGNTYQQKEFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88N2O4/c1-5-9-13-17-19-23-37-53(35-21-15-11-7-3)39-27-33-51(55)45-57-43-47-29-25-31-49(41-47)50-32-26-30-48(42-50)44-58-46-52(56)34-28-40-54(36-22-16-12-8-4)38-24-20-18-14-10-6-2/h25-26,29-32,41-42H,5-24,27-28,33-40,43-46H2,1-4H3.
What are the key properties of 5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one?
5-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-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-[hexyl(octyl)amino]-1-[[3-[3-[[5-[hexyl(octyl)amino]-2-oxopentoxy]methyl]phenyl]phenyl]methoxy]pentan-2-one is sourced from PubChem (CID 139954791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).