5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one

C31H46N2O4 — CID 59091044

IUPAC5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one
SMILESCCC(CCCCCOc1ccc2c(=O)c3cccc(OCCCCCN(CC)CC)c3oc2c1)NC
InChIInChI=1S/C31H46N2O4/c1-5-24(32-4)15-10-8-12-21-35-25-18-19-26-29(23-25)37-31-27(30(26)34)16-14-17-28(31)36-22-13-9-11-20-33(6-2)7-3/h14,16-19,23-24,32H,5-13,15,20-22H2,1-4H3
InChIKeySVFMLPISUAFEGQ-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.77
Rot. Bonds18

About 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one

5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one (PubChem CID 59091044) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one.

Molecular Properties

Compound Name5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one
PubChem CID59091044
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one
SMILESCCC(CCCCCOc1ccc2c(=O)c3cccc(OCCCCCN(CC)CC)c3oc2c1)NC
InChIInChI=1S/C31H46N2O4/c1-5-24(32-4)15-10-8-12-21-35-25-18-19-26-29(23-25)37-31-27(30(26)34)16-14-17-28(31)36-22-13-9-11-20-33(6-2)7-3/h14,16-19,23-24,32H,5-13,15,20-22H2,1-4H3
InChIKeySVFMLPISUAFEGQ-UHFFFAOYSA-N
XLogP6.77
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one?
The IUPAC name of 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one (CID 59091044) is 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one.
What is the SMILES notation for 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one?
The canonical SMILES for 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one is CCC(CCCCCOc1ccc2c(=O)c3cccc(OCCCCCN(CC)CC)c3oc2c1)NC.
What is the InChIKey of 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one?
The InChIKey is SVFMLPISUAFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-5-24(32-4)15-10-8-12-21-35-25-18-19-26-29(23-25)37-31-27(30(26)34)16-14-17-28(31)36-22-13-9-11-20-33(6-2)7-3/h14,16-19,23-24,32H,5-13,15,20-22H2,1-4H3.
What are the key properties of 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one?
5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one has a molecular weight of 510.72 g/mol, XLogP of 6.77, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(diethylamino)pentoxy]-3-[6-(methylamino)octoxy]xanthen-9-one is sourced from PubChem (CID 59091044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).