11-butylsulfanyl-N-heptylundecanamide

C22H45NOS — CID 3922108

IUPAC11-butylsulfanyl-N-heptylundecanamide
SMILESCCCCCCCNC(=O)CCCCCCCCCCSCCCC
InChIInChI=1S/C22H45NOS/c1-3-5-7-13-16-19-23-22(24)18-15-12-10-8-9-11-14-17-21-25-20-6-4-2/h3-21H2,1-2H3,(H,23,24)
InChIKeyUEZDCJRSVYMFJJ-UHFFFAOYSA-N
MW371.68 g/mol
LogP7.12
Rot. Bonds20

About 11-butylsulfanyl-N-heptylundecanamide

11-butylsulfanyl-N-heptylundecanamide (PubChem CID 3922108) has the molecular formula C22H45NOS and a molecular weight of 371.68 g/mol. Its IUPAC name is 11-butylsulfanyl-N-heptylundecanamide.

Molecular Properties

Compound Name11-butylsulfanyl-N-heptylundecanamide
PubChem CID3922108
Molecular FormulaC22H45NOS
Molecular Weight371.68 g/mol
Exact Mass371.32
IUPAC Name11-butylsulfanyl-N-heptylundecanamide
SMILESCCCCCCCNC(=O)CCCCCCCCCCSCCCC
InChIInChI=1S/C22H45NOS/c1-3-5-7-13-16-19-23-22(24)18-15-12-10-8-9-11-14-17-21-25-20-6-4-2/h3-21H2,1-2H3,(H,23,24)
InChIKeyUEZDCJRSVYMFJJ-UHFFFAOYSA-N
XLogP7.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.68
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 11-butylsulfanyl-N-heptylundecanamide?
The IUPAC name of 11-butylsulfanyl-N-heptylundecanamide (CID 3922108) is 11-butylsulfanyl-N-heptylundecanamide.
What is the SMILES notation for 11-butylsulfanyl-N-heptylundecanamide?
The canonical SMILES for 11-butylsulfanyl-N-heptylundecanamide is CCCCCCCNC(=O)CCCCCCCCCCSCCCC.
What is the InChIKey of 11-butylsulfanyl-N-heptylundecanamide?
The InChIKey is UEZDCJRSVYMFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NOS/c1-3-5-7-13-16-19-23-22(24)18-15-12-10-8-9-11-14-17-21-25-20-6-4-2/h3-21H2,1-2H3,(H,23,24).
What are the key properties of 11-butylsulfanyl-N-heptylundecanamide?
11-butylsulfanyl-N-heptylundecanamide has a molecular weight of 371.68 g/mol, XLogP of 7.12, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butylsulfanyl-N-heptylundecanamide is sourced from PubChem (CID 3922108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).