1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium

C38H38N2O10S2V — CID 158757468

IUPAC1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium
SMILESCNC(O)COc1ccc(OCC(O)NC)c2c(=O)c3ccccc3sc12.O=c1c2ccccc2sc2c(OCC3CO3)ccc(OCC3CO3)c12.[V]
InChIInChI=1S/C19H22N2O5S.C19H16O5S.V/c1-20-15(22)9-25-12-7-8-13(26-10-16(23)21-2)19-17(12)18(24)11-5-3-4-6-14(11)27-19;20-18-13-3-1-2-4-16(13)25-19-15(24-10-12-8-22-12)6-5-14(17(18)19)23-9-11-7-21-11;/h3-8,15-16,20-23H,9-10H2,1-2H3;1-6,11-12H,7-10H2;
InChIKeyIOGCKSGFWYDJEA-UHFFFAOYSA-N
MW797.80 g/mol
LogP4.22
Rot. Bonds14

About 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium

1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium (PubChem CID 158757468) has the molecular formula C38H38N2O10S2V and a molecular weight of 797.80 g/mol. Its IUPAC name is 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium.

Molecular Properties

Compound Name1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium
PubChem CID158757468
Molecular FormulaC38H38N2O10S2V
Molecular Weight797.80 g/mol
Exact Mass797.14
IUPAC Name1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium
SMILESCNC(O)COc1ccc(OCC(O)NC)c2c(=O)c3ccccc3sc12.O=c1c2ccccc2sc2c(OCC3CO3)ccc(OCC3CO3)c12.[V]
InChIInChI=1S/C19H22N2O5S.C19H16O5S.V/c1-20-15(22)9-25-12-7-8-13(26-10-16(23)21-2)19-17(12)18(24)11-5-3-4-6-14(11)27-19;20-18-13-3-1-2-4-16(13)25-19-15(24-10-12-8-22-12)6-5-14(17(18)19)23-9-11-7-21-11;/h3-8,15-16,20-23H,9-10H2,1-2H3;1-6,11-12H,7-10H2;
InChIKeyIOGCKSGFWYDJEA-UHFFFAOYSA-N
XLogP4.22
TPSA160.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.80
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium?
The IUPAC name of 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium (CID 158757468) is 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium.
What is the SMILES notation for 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium?
The canonical SMILES for 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium is CNC(O)COc1ccc(OCC(O)NC)c2c(=O)c3ccccc3sc12.O=c1c2ccccc2sc2c(OCC3CO3)ccc(OCC3CO3)c12.[V].
What is the InChIKey of 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium?
The InChIKey is IOGCKSGFWYDJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S.C19H16O5S.V/c1-20-15(22)9-25-12-7-8-13(26-10-16(23)21-2)19-17(12)18(24)11-5-3-4-6-14(11)27-19;20-18-13-3-1-2-4-16(13)25-19-15(24-10-12-8-22-12)6-5-14(17(18)19)23-9-11-7-21-11;/h3-8,15-16,20-23H,9-10H2,1-2H3;1-6,11-12H,7-10H2;.
What are the key properties of 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium?
1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium has a molecular weight of 797.80 g/mol, XLogP of 4.22, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-hydroxy-2-(methylamino)ethoxy]thioxanthen-9-one;1,4-bis(oxiran-2-ylmethoxy)thioxanthen-9-one;vanadium is sourced from PubChem (CID 158757468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).