N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide

C33H68N2O2S2 — CID 71474232

IUPACN-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide
SMILESCCCCCCCCCCCCSCC(CCC(=O)NCCN(C)C)S(=O)CCCCCCCCCCCC
InChIInChI=1S/C33H68N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-29-38-31-32(25-26-33(36)34-27-28-35(3)4)39(37)30-24-22-20-18-16-14-12-10-8-6-2/h32H,5-31H2,1-4H3,(H,34,36)
InChIKeyYLBXBDACYKBSJX-UHFFFAOYSA-N
MW589.05 g/mol
LogP9.14
Rot. Bonds31

About N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide

N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide (PubChem CID 71474232) has the molecular formula C33H68N2O2S2 and a molecular weight of 589.05 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide
PubChem CID71474232
Molecular FormulaC33H68N2O2S2
Molecular Weight589.05 g/mol
Exact Mass588.47
IUPAC NameN-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide
SMILESCCCCCCCCCCCCSCC(CCC(=O)NCCN(C)C)S(=O)CCCCCCCCCCCC
InChIInChI=1S/C33H68N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-29-38-31-32(25-26-33(36)34-27-28-35(3)4)39(37)30-24-22-20-18-16-14-12-10-8-6-2/h32H,5-31H2,1-4H3,(H,34,36)
InChIKeyYLBXBDACYKBSJX-UHFFFAOYSA-N
XLogP9.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-(dimethylamino)propyl]octadecanamide;hydrochloride
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6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185
N-[2-(dimethylamino)ethylcarbamothioyl]tetradecanamide
CID 54791242
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea
CID 118643242
N-[2-(dimethylamino)ethyl]-4,5-bis(dodecylsulfonyl)pentanamide
CID 71474233
(E)-N-[2-(dimethylamino)ethyl]non-4-enamide
CID 102117820
N-(3-ethylsulfanylpropyl)octadecanamide
CID 140994811
3-butyl-N-[2-(dimethylamino)ethyl]octanamide
CID 88999210

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide (CID 71474232) is N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide is CCCCCCCCCCCCSCC(CCC(=O)NCCN(C)C)S(=O)CCCCCCCCCCCC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide?
The InChIKey is YLBXBDACYKBSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68N2O2S2/c1-5-7-9-11-13-15-17-19-21-23-29-38-31-32(25-26-33(36)34-27-28-35(3)4)39(37)30-24-22-20-18-16-14-12-10-8-6-2/h32H,5-31H2,1-4H3,(H,34,36).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide?
N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide has a molecular weight of 589.05 g/mol, XLogP of 9.14, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide is sourced from PubChem (CID 71474232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).