3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one

C29H42N2O3S — CID 57439634

IUPAC3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one
SMILESCCCN(CCC)CCOc1ccc2c(=O)c3ccc(OCCN(CCC)CCC)cc3sc2c1
InChIInChI=1S/C29H42N2O3S/c1-5-13-30(14-6-2)17-19-33-23-9-11-25-27(21-23)35-28-22-24(10-12-26(28)29(25)32)34-20-18-31(15-7-3)16-8-4/h9-12,21-22H,5-8,13-20H2,1-4H3
InChIKeyUHRLFLRKZLEDAX-UHFFFAOYSA-N
MW498.73 g/mol
LogP6.42
Rot. Bonds16

About 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one

3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one (PubChem CID 57439634) has the molecular formula C29H42N2O3S and a molecular weight of 498.73 g/mol. Its IUPAC name is 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one.

Molecular Properties

Compound Name3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one
PubChem CID57439634
Molecular FormulaC29H42N2O3S
Molecular Weight498.73 g/mol
Exact Mass498.29
IUPAC Name3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one
SMILESCCCN(CCC)CCOc1ccc2c(=O)c3ccc(OCCN(CCC)CCC)cc3sc2c1
InChIInChI=1S/C29H42N2O3S/c1-5-13-30(14-6-2)17-19-33-23-9-11-25-27(21-23)35-28-22-24(10-12-26(28)29(25)32)34-20-18-31(15-7-3)16-8-4/h9-12,21-22H,5-8,13-20H2,1-4H3
InChIKeyUHRLFLRKZLEDAX-UHFFFAOYSA-N
XLogP6.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[8-[2-(dipropylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]-N-propylpropan-1-amine
CID 67163885
2,7-bis[2-(dipropylamino)ethoxy]-10H-acridin-9-one
CID 57439654
2,7-bis[2-(dipropylamino)ethoxy]-10-methylacridin-9-one
CID 11420554
2,6-bis[2-(dipropylamino)ethoxy]-10-methylacridin-9-one
CID 57439722
3,6-bis[3-(dipropylamino)propoxy]-10H-acridin-9-one
CID 57439687
N-[2-(4-methylphenoxy)ethyl]-N-propylpropan-1-amine
CID 5261957
3-[2-(diethylamino)ethoxy]-6-ethoxyxanthen-9-one
CID 154225288
N-[2-(4-chlorophenoxy)ethyl]-N-propylpropan-1-amine
CID 5261961
3-[[7-[3-(dipropylamino)propoxy]-9H-carbazol-2-yl]oxy]-N,N-dipropylpropan-1-amine
CID 57439420
3-[2-(diethylamino)ethoxy]-10H-acridin-9-one
CID 24991441
CID 174036817
CID 174036817
sodium 2-(9-oxothioxanthen-3-yl)oxyethanesulfonate
CID 87090572

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one?
The IUPAC name of 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one (CID 57439634) is 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one.
What is the SMILES notation for 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one?
The canonical SMILES for 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one is CCCN(CCC)CCOc1ccc2c(=O)c3ccc(OCCN(CCC)CCC)cc3sc2c1.
What is the InChIKey of 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one?
The InChIKey is UHRLFLRKZLEDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O3S/c1-5-13-30(14-6-2)17-19-33-23-9-11-25-27(21-23)35-28-22-24(10-12-26(28)29(25)32)34-20-18-31(15-7-3)16-8-4/h9-12,21-22H,5-8,13-20H2,1-4H3.
What are the key properties of 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one?
3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one has a molecular weight of 498.73 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-(dipropylamino)ethoxy]thioxanthen-9-one is sourced from PubChem (CID 57439634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).