6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate

C28H35NO6S — CID 144801614

IUPAC6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate
SMILESCCCCN(CCC(=O)OCCCCCCO)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C28H35NO6S/c1-2-3-15-29(16-14-27(32)34-18-9-5-4-8-17-30)26(31)20-35-21-12-13-25-23(19-21)28(33)22-10-6-7-11-24(22)36-25/h6-7,10-13,19,30H,2-5,8-9,14-18,20H2,1H3
InChIKeyHCCJUVWYHKXKPU-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.91
Rot. Bonds15

About 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate

6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate (PubChem CID 144801614) has the molecular formula C28H35NO6S and a molecular weight of 513.66 g/mol. Its IUPAC name is 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate.

Molecular Properties

Compound Name6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate
PubChem CID144801614
Molecular FormulaC28H35NO6S
Molecular Weight513.66 g/mol
Exact Mass513.22
IUPAC Name6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate
SMILESCCCCN(CCC(=O)OCCCCCCO)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C28H35NO6S/c1-2-3-15-29(16-14-27(32)34-18-9-5-4-8-17-30)26(31)20-35-21-12-13-25-23(19-21)28(33)22-10-6-7-11-24(22)36-25/h6-7,10-13,19,30H,2-5,8-9,14-18,20H2,1H3
InChIKeyHCCJUVWYHKXKPU-UHFFFAOYSA-N
XLogP4.91
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate?
The IUPAC name of 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate (CID 144801614) is 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate.
What is the SMILES notation for 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate?
The canonical SMILES for 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate is CCCCN(CCC(=O)OCCCCCCO)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate?
The InChIKey is HCCJUVWYHKXKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO6S/c1-2-3-15-29(16-14-27(32)34-18-9-5-4-8-17-30)26(31)20-35-21-12-13-25-23(19-21)28(33)22-10-6-7-11-24(22)36-25/h6-7,10-13,19,30H,2-5,8-9,14-18,20H2,1H3.
What are the key properties of 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate?
6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate has a molecular weight of 513.66 g/mol, XLogP of 4.91, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 3-[butyl-[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]propanoate is sourced from PubChem (CID 144801614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).