N,N'-bis(octadecyldisulfanyl)oxamide

C38H76N2O2S4 — CID 19891863

IUPACN,N'-bis(octadecyldisulfanyl)oxamide
SMILESCCCCCCCCCCCCCCCCCCSSNC(=O)C(=O)NSSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76N2O2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45-39-37(41)38(42)40-46-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyOBJPKNDDQWTVFG-UHFFFAOYSA-N
MW721.31 g/mol
LogP14.33
Rot. Bonds38

About N,N'-bis(octadecyldisulfanyl)oxamide

N,N'-bis(octadecyldisulfanyl)oxamide (PubChem CID 19891863) has the molecular formula C38H76N2O2S4 and a molecular weight of 721.31 g/mol. Its IUPAC name is N,N'-bis(octadecyldisulfanyl)oxamide.

Molecular Properties

Compound NameN,N'-bis(octadecyldisulfanyl)oxamide
PubChem CID19891863
Molecular FormulaC38H76N2O2S4
Molecular Weight721.31 g/mol
Exact Mass720.48
IUPAC NameN,N'-bis(octadecyldisulfanyl)oxamide
SMILESCCCCCCCCCCCCCCCCCCSSNC(=O)C(=O)NSSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76N2O2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45-39-37(41)38(42)40-46-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyOBJPKNDDQWTVFG-UHFFFAOYSA-N
XLogP14.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.31
LogP ≤ 514.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (hexyldisulfanyl)formate
CID 88806966
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1-(hydroxydisulfanyl)hexadecane
CID 87645981
dodecylsulfanylcarbamic acid
CID 88625409
1-(hexyltrisulfanyl)octadecane
CID 140815608
N-[2-(hexyldisulfanyl)ethyl]butanamide
CID 169285624
11-(decyldisulfanyl)undecan-1-ol
CID 102160714
6-(tetradecyldisulfanyl)hexan-1-ol
CID 172554723
3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate
CID 102496993
1-(octadecylhexasulfanyl)octadecane
CID 54412885
1-(dodecylhexasulfanyl)dodecane
CID 139607418
1-(butyltrisulfanyl)octane
CID 141156696

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(octadecyldisulfanyl)oxamide?
The IUPAC name of N,N'-bis(octadecyldisulfanyl)oxamide (CID 19891863) is N,N'-bis(octadecyldisulfanyl)oxamide.
What is the SMILES notation for N,N'-bis(octadecyldisulfanyl)oxamide?
The canonical SMILES for N,N'-bis(octadecyldisulfanyl)oxamide is CCCCCCCCCCCCCCCCCCSSNC(=O)C(=O)NSSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N,N'-bis(octadecyldisulfanyl)oxamide?
The InChIKey is OBJPKNDDQWTVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76N2O2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45-39-37(41)38(42)40-46-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of N,N'-bis(octadecyldisulfanyl)oxamide?
N,N'-bis(octadecyldisulfanyl)oxamide has a molecular weight of 721.31 g/mol, XLogP of 14.33, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(octadecyldisulfanyl)oxamide is sourced from PubChem (CID 19891863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).