6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide

C25H35NO3S — CID 10432801

IUPAC6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide
SMILESCCCCN(C)C(=O)CCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H35NO3S/c1-3-4-17-26(2)25(29)8-6-5-7-18-30-24(21-11-15-23(28)16-12-21)19-20-9-13-22(27)14-10-20/h9-16,24,27-28H,3-8,17-19H2,1-2H3
InChIKeyIWNRXDASBQTUKA-UHFFFAOYSA-N
MW429.63 g/mol
LogP5.93
Rot. Bonds13

About 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide

6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide (PubChem CID 10432801) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide.

Molecular Properties

Compound Name6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide
PubChem CID10432801
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide
SMILESCCCCN(C)C(=O)CCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H35NO3S/c1-3-4-17-26(2)25(29)8-6-5-7-18-30-24(21-11-15-23(28)16-12-21)19-20-9-13-22(27)14-10-20/h9-16,24,27-28H,3-8,17-19H2,1-2H3
InChIKeyIWNRXDASBQTUKA-UHFFFAOYSA-N
XLogP5.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide?
The IUPAC name of 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide (CID 10432801) is 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide.
What is the SMILES notation for 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide?
The canonical SMILES for 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide is CCCCN(C)C(=O)CCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide?
The InChIKey is IWNRXDASBQTUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-3-4-17-26(2)25(29)8-6-5-7-18-30-24(21-11-15-23(28)16-12-21)19-20-9-13-22(27)14-10-20/h9-16,24,27-28H,3-8,17-19H2,1-2H3.
What are the key properties of 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide?
6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide has a molecular weight of 429.63 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylhexanamide is sourced from PubChem (CID 10432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).