3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one

C40H80N2O2S2 — CID 175191024

IUPAC3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one
SMILESCCCCCCCCCCCCCC(=O)C(CC)N(C)CCSSCCN(C)C(CC)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C40H80N2O2S2/c1-7-11-13-15-17-19-21-23-25-27-29-31-39(43)37(9-3)41(5)33-35-45-46-36-34-42(6)38(10-4)40(44)32-30-28-26-24-22-20-18-16-14-12-8-2/h37-38H,7-36H2,1-6H3
InChIKeyKZDJAZUFNYGWBE-UHFFFAOYSA-N
MW685.23 g/mol
LogP12.33
Rot. Bonds37

About 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one

3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one (PubChem CID 175191024) has the molecular formula C40H80N2O2S2 and a molecular weight of 685.23 g/mol. Its IUPAC name is 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one.

Molecular Properties

Compound Name3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one
PubChem CID175191024
Molecular FormulaC40H80N2O2S2
Molecular Weight685.23 g/mol
Exact Mass684.57
IUPAC Name3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one
SMILESCCCCCCCCCCCCCC(=O)C(CC)N(C)CCSSCCN(C)C(CC)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C40H80N2O2S2/c1-7-11-13-15-17-19-21-23-25-27-29-31-39(43)37(9-3)41(5)33-35-45-46-36-34-42(6)38(10-4)40(44)32-30-28-26-24-22-20-18-16-14-12-8-2/h37-38H,7-36H2,1-6H3
InChIKeyKZDJAZUFNYGWBE-UHFFFAOYSA-N
XLogP12.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.23
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one with MolForge

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Related Compounds

3-(diethylamino)heptadecan-4-one
CID 87068186
2-(dimethylamino)docosan-3-one
CID 174986692
23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
CID 141463289
1,1-bis(sulfanyl)heptan-2-one
CID 88623659
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
2-ethyl-3-oxoicosanoic acid
CID 57213641
5-ethylpentadecan-6-one
CID 114966402
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
2-hydroxyicosan-3-one
CID 57023276

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one?
The IUPAC name of 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one (CID 175191024) is 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one.
What is the SMILES notation for 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one?
The canonical SMILES for 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one is CCCCCCCCCCCCCC(=O)C(CC)N(C)CCSSCCN(C)C(CC)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one?
The InChIKey is KZDJAZUFNYGWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O2S2/c1-7-11-13-15-17-19-21-23-25-27-29-31-39(43)37(9-3)41(5)33-35-45-46-36-34-42(6)38(10-4)40(44)32-30-28-26-24-22-20-18-16-14-12-8-2/h37-38H,7-36H2,1-6H3.
What are the key properties of 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one?
3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one has a molecular weight of 685.23 g/mol, XLogP of 12.33, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[2-[methyl(4-oxoheptadecan-3-yl)amino]ethyldisulfanyl]ethyl]amino]heptadecan-4-one is sourced from PubChem (CID 175191024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).