3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one

C31H46N2O4 — CID 10185899

IUPAC3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one
SMILESCCN(CC)CCCCCOc1ccc2c(=O)c3ccc(OCCCCCN(CC)CC)cc3oc2c1
InChIInChI=1S/C31H46N2O4/c1-5-32(6-2)19-11-9-13-21-35-25-15-17-27-29(23-25)37-30-24-26(16-18-28(30)31(27)34)36-22-14-10-12-20-33(7-3)8-4/h15-18,23-24H,5-14,19-22H2,1-4H3
InChIKeyNFFSEKFKZVVLGE-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.73
Rot. Bonds18

About 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one

3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one (PubChem CID 10185899) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one.

Molecular Properties

Compound Name3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one
PubChem CID10185899
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one
SMILESCCN(CC)CCCCCOc1ccc2c(=O)c3ccc(OCCCCCN(CC)CC)cc3oc2c1
InChIInChI=1S/C31H46N2O4/c1-5-32(6-2)19-11-9-13-21-35-25-15-17-27-29(23-25)37-30-24-26(16-18-28(30)31(27)34)36-22-14-10-12-20-33(7-3)8-4/h15-18,23-24H,5-14,19-22H2,1-4H3
InChIKeyNFFSEKFKZVVLGE-UHFFFAOYSA-N
XLogP6.73
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one?
The IUPAC name of 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one (CID 10185899) is 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one.
What is the SMILES notation for 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one?
The canonical SMILES for 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one is CCN(CC)CCCCCOc1ccc2c(=O)c3ccc(OCCCCCN(CC)CC)cc3oc2c1.
What is the InChIKey of 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one?
The InChIKey is NFFSEKFKZVVLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-5-32(6-2)19-11-9-13-21-35-25-15-17-27-29(23-25)37-30-24-26(16-18-28(30)31(27)34)36-22-14-10-12-20-33(7-3)8-4/h15-18,23-24H,5-14,19-22H2,1-4H3.
What are the key properties of 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one?
3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one has a molecular weight of 510.72 g/mol, XLogP of 6.73, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[5-(diethylamino)pentoxy]xanthen-9-one is sourced from PubChem (CID 10185899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).