N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide

C20H32N2O8S4 — CID 21150790

IUPACN,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide
SMILESO=C(CCO)CCC(=O)CCCSSNC(=O)C(=O)NSSCCCC(=O)CCC(=O)CCO
InChIInChI=1S/C20H32N2O8S4/c23-11-9-17(27)7-5-15(25)3-1-13-31-33-21-19(29)20(30)22-34-32-14-2-4-16(26)6-8-18(28)10-12-24/h23-24H,1-14H2,(H,21,29)(H,22,30)
InChIKeyBNFWRJFRDBAQET-UHFFFAOYSA-N
MW556.75 g/mol
LogP1.97
Rot. Bonds22

About N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide

N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide (PubChem CID 21150790) has the molecular formula C20H32N2O8S4 and a molecular weight of 556.75 g/mol. Its IUPAC name is N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide.

Molecular Properties

Compound NameN,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide
PubChem CID21150790
Molecular FormulaC20H32N2O8S4
Molecular Weight556.75 g/mol
Exact Mass556.10
IUPAC NameN,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide
SMILESO=C(CCO)CCC(=O)CCCSSNC(=O)C(=O)NSSCCCC(=O)CCC(=O)CCO
InChIInChI=1S/C20H32N2O8S4/c23-11-9-17(27)7-5-15(25)3-1-13-31-33-21-19(29)20(30)22-34-32-14-2-4-16(26)6-8-18(28)10-12-24/h23-24H,1-14H2,(H,21,29)(H,22,30)
InChIKeyBNFWRJFRDBAQET-UHFFFAOYSA-N
XLogP1.97
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

N,N'-bis(octadecyldisulfanyl)oxamide
CID 19891863
1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one
CID 57196981
8-hydroxy-6-oxooctanoic acid
CID 22280337
1-hydroxyundecane-3,8-dione
CID 134266398
1,11-dihydroxyundecan-6-one
CID 14015246
hydroxy-(6-hydroxy-4-oxohexyl)-oxophosphanium
CID 89314471
12-hydroxy-4,7,10-trioxododecanal
CID 87281698
7-methyl-1-(propan-2-yldisulfanyl)octan-4-one
CID 157489450
10-hydroxy-8-(methylamino)-1-methylsulfanyldecan-4-one
CID 163797325
9-hydroxy-4-oxononanoic acid
CID 159708655
N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide
CID 162035635
1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea
CID 159485021

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide?
The IUPAC name of N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide (CID 21150790) is N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide.
What is the SMILES notation for N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide?
The canonical SMILES for N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide is O=C(CCO)CCC(=O)CCCSSNC(=O)C(=O)NSSCCCC(=O)CCC(=O)CCO.
What is the InChIKey of N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide?
The InChIKey is BNFWRJFRDBAQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O8S4/c23-11-9-17(27)7-5-15(25)3-1-13-31-33-21-19(29)20(30)22-34-32-14-2-4-16(26)6-8-18(28)10-12-24/h23-24H,1-14H2,(H,21,29)(H,22,30).
What are the key properties of N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide?
N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide has a molecular weight of 556.75 g/mol, XLogP of 1.97, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(9-hydroxy-4,7-dioxononyl)disulfanyl]oxamide is sourced from PubChem (CID 21150790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).