3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium

C13H29N2OS+ — CID 58971362

IUPAC3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCSCC(C)C(N)=O
InChIInChI=1S/C13H28N2OS/c1-5-15(6-2,7-3)9-8-10-17-11-12(4)13(14)16/h12H,5-11H2,1-4H3,(H-,14,16)/p+1
InChIKeyUBAFFQHWIQGCMO-UHFFFAOYSA-O
MW261.45 g/mol
LogP2.11
Rot. Bonds10

About 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium

3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium (PubChem CID 58971362) has the molecular formula C13H29N2OS+ and a molecular weight of 261.45 g/mol. Its IUPAC name is 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium.

Molecular Properties

Compound Name3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium
PubChem CID58971362
Molecular FormulaC13H29N2OS+
Molecular Weight261.45 g/mol
Exact Mass261.20
IUPAC Name3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCSCC(C)C(N)=O
InChIInChI=1S/C13H28N2OS/c1-5-15(6-2,7-3)9-8-10-17-11-12(4)13(14)16/h12H,5-11H2,1-4H3,(H-,14,16)/p+1
InChIKeyUBAFFQHWIQGCMO-UHFFFAOYSA-O
XLogP2.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-Dimethylthiomorpholin-4-yl)propanamide
CID 115683600
N-(2-ethylsulfanylethyl)-2-methylpropanamide
CID 22954093
3-[3-(Dibutylamino)-3-oxopropyl]sulfanylpropanamide
CID 23451991
N-[2-(2-methylpropylsulfanyl)ethyl]propanamide
CID 52127784
N,2-dimethyl-3-propylsulfanylpropanamide;ethane
CID 53707312
3-[[2-(Dimethylamino)ethyl]thio]propanamide
CID 55253499
4-[2-(Diethylamino)ethylsulfanyl]butanamide
CID 57089705
4-[2-(Diethylamino)propylsulfanyl]butanamide
CID 57118268
3-tert-butylsulfanyl-N-ethylpropanamide
CID 57262371
3-butylsulfanyl-N,2-dimethylpropanamide
CID 58205573
N-(2,2-dimethylpropyl)-3-(2,2-dimethylpropylsulfanyl)-2-methylpropanamide
CID 58263684
2-(3-Amino-2-methyl-3-oxopropyl)sulfanylethyl-trimethylazanium
CID 58971364

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium?
The IUPAC name of 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium (CID 58971362) is 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium.
What is the SMILES notation for 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium?
The canonical SMILES for 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium is CC[N+](CC)(CC)CCCSCC(C)C(N)=O.
What is the InChIKey of 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium?
The InChIKey is UBAFFQHWIQGCMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H28N2OS/c1-5-15(6-2,7-3)9-8-10-17-11-12(4)13(14)16/h12H,5-11H2,1-4H3,(H-,14,16)/p+1.
What are the key properties of 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium?
3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium has a molecular weight of 261.45 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropyl-triethylazanium is sourced from PubChem (CID 58971362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).