2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide

C13H27N2OS+ — CID 129181031

IUPAC2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide
SMILESCCC(C)C(=O)NCCC[N+]1(C)CCSCC1
InChIInChI=1S/C13H26N2OS/c1-4-12(2)13(16)14-6-5-7-15(3)8-10-17-11-9-15/h12H,4-11H2,1-3H3/p+1
InChIKeyDLQFNWPWLYGQOH-UHFFFAOYSA-O
MW259.44 g/mol
LogP1.73
Rot. Bonds6

About 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide

2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide (PubChem CID 129181031) has the molecular formula C13H27N2OS+ and a molecular weight of 259.44 g/mol. Its IUPAC name is 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide
PubChem CID129181031
Molecular FormulaC13H27N2OS+
Molecular Weight259.44 g/mol
Exact Mass259.18
IUPAC Name2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide
SMILESCCC(C)C(=O)NCCC[N+]1(C)CCSCC1
InChIInChI=1S/C13H26N2OS/c1-4-12(2)13(16)14-6-5-7-15(3)8-10-17-11-9-15/h12H,4-11H2,1-3H3/p+1
InChIKeyDLQFNWPWLYGQOH-UHFFFAOYSA-O
XLogP1.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide?
The IUPAC name of 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide (CID 129181031) is 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide is CCC(C)C(=O)NCCC[N+]1(C)CCSCC1.
What is the InChIKey of 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide?
The InChIKey is DLQFNWPWLYGQOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2OS/c1-4-12(2)13(16)14-6-5-7-15(3)8-10-17-11-9-15/h12H,4-11H2,1-3H3/p+1.
What are the key properties of 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide?
2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide has a molecular weight of 259.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(4-methylthiomorpholin-4-ium-4-yl)propyl]butanamide is sourced from PubChem (CID 129181031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).