N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide

C12H27N3O2S — CID 145262265

IUPACN,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide
SMILESCNCCCNC(=O)CCCSCC[N+](C)(C)[O-]
InChIInChI=1S/C12H27N3O2S/c1-13-7-5-8-14-12(16)6-4-10-18-11-9-15(2,3)17/h13H,4-11H2,1-3H3,(H,14,16)
InChIKeyZKPJUVXIFYZSAJ-UHFFFAOYSA-N
MW277.43 g/mol
LogP0.80
Rot. Bonds11

About N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide

N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide (PubChem CID 145262265) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide
PubChem CID145262265
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide
SMILESCNCCCNC(=O)CCCSCC[N+](C)(C)[O-]
InChIInChI=1S/C12H27N3O2S/c1-13-7-5-8-14-12(16)6-4-10-18-11-9-15(2,3)17/h13H,4-11H2,1-3H3,(H,14,16)
InChIKeyZKPJUVXIFYZSAJ-UHFFFAOYSA-N
XLogP0.80
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(methylamino)propyl]-4-methylsulfanylbutanamide
CID 119434267
N-[3-(methylamino)propyl]butanamide
CID 43600791
10-[3-(methylamino)propylamino]-10-oxodecanoic acid
CID 87169049
3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium
CID 159381192
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
N-[3-(3-aminopropanoylamino)propyl]-4-[2-(dimethylamino)ethylsulfanyl]butanamide
CID 145262281
trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium
CID 139603286
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719
6-(methylamino)-N-[3-(propan-2-ylamino)propyl]hexanamide
CID 168958989
dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium
CID 139603274
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
CID 87400028

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide?
The IUPAC name of N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide (CID 145262265) is N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide.
What is the SMILES notation for N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide?
The canonical SMILES for N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide is CNCCCNC(=O)CCCSCC[N+](C)(C)[O-].
What is the InChIKey of N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide?
The InChIKey is ZKPJUVXIFYZSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-13-7-5-8-14-12(16)6-4-10-18-11-9-15(2,3)17/h13H,4-11H2,1-3H3,(H,14,16).
What are the key properties of N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide?
N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide has a molecular weight of 277.43 g/mol, XLogP of 0.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[3-(methylamino)propylamino]-4-oxobutyl]sulfanylethanamine oxide is sourced from PubChem (CID 145262265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).