N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide

C19H37NO2S2 — CID 159781193

IUPACN-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide
SMILESCC(C)(C)CCCC(=O)CCSSCCC(=O)NCCC(C)(C)C
InChIInChI=1S/C19H37NO2S2/c1-18(2,3)11-7-8-16(21)9-14-23-24-15-10-17(22)20-13-12-19(4,5)6/h7-15H2,1-6H3,(H,20,22)
InChIKeyFNXNTXYKIMCBLA-UHFFFAOYSA-N
MW375.64 g/mol
LogP5.49
Rot. Bonds12

About N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide

N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide (PubChem CID 159781193) has the molecular formula C19H37NO2S2 and a molecular weight of 375.64 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide
PubChem CID159781193
Molecular FormulaC19H37NO2S2
Molecular Weight375.64 g/mol
Exact Mass375.23
IUPAC NameN-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide
SMILESCC(C)(C)CCCC(=O)CCSSCCC(=O)NCCC(C)(C)C
InChIInChI=1S/C19H37NO2S2/c1-18(2,3)11-7-8-16(21)9-14-23-24-15-10-17(22)20-13-12-19(4,5)6/h7-15H2,1-6H3,(H,20,22)
InChIKeyFNXNTXYKIMCBLA-UHFFFAOYSA-N
XLogP5.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutyl)-11,11-dimethyl-4-oxododecanamide
CID 165080443
N-(3,3-dimethylbutyl)butanamide
CID 115580246
N-(3,3-dimethylbutyl)-4-(methylamino)butanamide
CID 115738133
ethane;N-(3-hydroxypropyl)-5,5-dimethylhexanamide;molecular hydrogen
CID 166490079
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
N-ethyl-3-(3-oxododecyldisulfanyl)propanamide
CID 159526154
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
N-ethyl-5,5-dimethylhexanamide
CID 121264886
3-cyano-N-(3,3-dimethylbutyl)propanamide
CID 115173922
N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide
CID 163866236
N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide
CID 88559041

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide?
The IUPAC name of N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide (CID 159781193) is N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide is CC(C)(C)CCCC(=O)CCSSCCC(=O)NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide?
The InChIKey is FNXNTXYKIMCBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2S2/c1-18(2,3)11-7-8-16(21)9-14-23-24-15-10-17(22)20-13-12-19(4,5)6/h7-15H2,1-6H3,(H,20,22).
What are the key properties of N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide?
N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide has a molecular weight of 375.64 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide is sourced from PubChem (CID 159781193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).