S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate

C38H76N2O2S2 — CID 169182886

IUPACS-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate
SMILESCCCCCCCCCCCCSC(=O)CCN(CCC(=O)SCCCCCCCCCCCC)CCN(C(C)C)C(C)C
InChIInChI=1S/C38H76N2O2S2/c1-7-9-11-13-15-17-19-21-23-25-33-43-37(41)27-29-39(31-32-40(35(3)4)36(5)6)30-28-38(42)44-34-26-24-22-20-18-16-14-12-10-8-2/h35-36H,7-34H2,1-6H3
InChIKeyJDKQBGTVVMTRNF-UHFFFAOYSA-N
MW657.17 g/mol
LogP11.55
Rot. Bonds33

About S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate

S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate (PubChem CID 169182886) has the molecular formula C38H76N2O2S2 and a molecular weight of 657.17 g/mol. Its IUPAC name is S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate.

Molecular Properties

Compound NameS-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate
PubChem CID169182886
Molecular FormulaC38H76N2O2S2
Molecular Weight657.17 g/mol
Exact Mass656.53
IUPAC NameS-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate
SMILESCCCCCCCCCCCCSC(=O)CCN(CCC(=O)SCCCCCCCCCCCC)CCN(C(C)C)C(C)C
InChIInChI=1S/C38H76N2O2S2/c1-7-9-11-13-15-17-19-21-23-25-33-43-37(41)27-29-39(31-32-40(35(3)4)36(5)6)30-28-38(42)44-34-26-24-22-20-18-16-14-12-10-8-2/h35-36H,7-34H2,1-6H3
InChIKeyJDKQBGTVVMTRNF-UHFFFAOYSA-N
XLogP11.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-butyl nonanethioate
CID 10421399
S-octadecyl butanethioate;trimethylstannane
CID 173446617
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
CID 169068855
N,N-di(propan-2-yl)heptadecan-1-amine
CID 138744995
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
N,N-dibutyl-N',N'-di(propan-2-yl)tetradecane-1,14-diamine
CID 91807307
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate
CID 176602797
tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 171608260
2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007
S-butyl 6-bromohexanethioate
CID 11346169
lithium 3-[di(tetracosyl)amino]propanoate
CID 101313807

Frequently Asked Questions

What is the IUPAC name of S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate?
The IUPAC name of S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate (CID 169182886) is S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate.
What is the SMILES notation for S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate?
The canonical SMILES for S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate is CCCCCCCCCCCCSC(=O)CCN(CCC(=O)SCCCCCCCCCCCC)CCN(C(C)C)C(C)C.
What is the InChIKey of S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate?
The InChIKey is JDKQBGTVVMTRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76N2O2S2/c1-7-9-11-13-15-17-19-21-23-25-33-43-37(41)27-29-39(31-32-40(35(3)4)36(5)6)30-28-38(42)44-34-26-24-22-20-18-16-14-12-10-8-2/h35-36H,7-34H2,1-6H3.
What are the key properties of S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate?
S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate has a molecular weight of 657.17 g/mol, XLogP of 11.55, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-dodecyl 3-[2-[di(propan-2-yl)amino]ethyl-(3-dodecylsulfanyl-3-oxopropyl)amino]propanethioate is sourced from PubChem (CID 169182886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).