5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one

C34H52N2O5 — CID 101337988

IUPAC5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCOc1ccc(NCCOCCNc2ccc(OCCCCCCCC)ccc2=O)c(=O)cc1
InChIInChI=1S/C34H52N2O5/c1-3-5-7-9-11-13-25-40-29-15-19-31(33(37)21-17-29)35-23-27-39-28-24-36-32-20-16-30(18-22-34(32)38)41-26-14-12-10-8-6-4-2/h15-22H,3-14,23-28H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyLURKIEPELJWGPJ-UHFFFAOYSA-N
MW568.80 g/mol
LogP7.43
Rot. Bonds24

About 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one

5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one (PubChem CID 101337988) has the molecular formula C34H52N2O5 and a molecular weight of 568.80 g/mol. Its IUPAC name is 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one
PubChem CID101337988
Molecular FormulaC34H52N2O5
Molecular Weight568.80 g/mol
Exact Mass568.39
IUPAC Name5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCOc1ccc(NCCOCCNc2ccc(OCCCCCCCC)ccc2=O)c(=O)cc1
InChIInChI=1S/C34H52N2O5/c1-3-5-7-9-11-13-25-40-29-15-19-31(33(37)21-17-29)35-23-27-39-28-24-36-32-20-16-30(18-22-34(32)38)41-26-14-12-10-8-6-4-2/h15-22H,3-14,23-28H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyLURKIEPELJWGPJ-UHFFFAOYSA-N
XLogP7.43
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one (CID 101337988) is 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one is CCCCCCCCOc1ccc(NCCOCCNc2ccc(OCCCCCCCC)ccc2=O)c(=O)cc1.
What is the InChIKey of 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one?
The InChIKey is LURKIEPELJWGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O5/c1-3-5-7-9-11-13-25-40-29-15-19-31(33(37)21-17-29)35-23-27-39-28-24-36-32-20-16-30(18-22-34(32)38)41-26-14-12-10-8-6-4-2/h15-22H,3-14,23-28H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one?
5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one has a molecular weight of 568.80 g/mol, XLogP of 7.43, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-2-[2-[2-[(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]ethoxy]ethylamino]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 101337988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).