1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide

C16H28F3N3O4S — CID 11845168

IUPAC1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
SMILESCCCCn1cc[n+](C)c1.COC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3NO4S.C8H15N2/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11;1-3-4-5-10-7-6-9(2)8-10/h5-6H,4H2,1-3H3;6-8H,3-5H2,1-2H3/q-1;+1/t6-;/m0./s1
InChIKeyAOFGNRDVHAGOLP-RGMNGODLSA-N
MW415.48 g/mol
LogP2.91
Rot. Bonds8

About 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide

1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide (PubChem CID 11845168) has the molecular formula C16H28F3N3O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
PubChem CID11845168
Molecular FormulaC16H28F3N3O4S
Molecular Weight415.48 g/mol
Exact Mass415.18
IUPAC Name1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
SMILESCCCCn1cc[n+](C)c1.COC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3NO4S.C8H15N2/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11;1-3-4-5-10-7-6-9(2)8-10/h5-6H,4H2,1-3H3;6-8H,3-5H2,1-2H3/q-1;+1/t6-;/m0./s1
InChIKeyAOFGNRDVHAGOLP-RGMNGODLSA-N
XLogP2.91
TPSA83.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide (CID 11845168) is 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide is CCCCn1cc[n+](C)c1.COC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide?
The InChIKey is AOFGNRDVHAGOLP-RGMNGODLSA-N. The full InChI is InChI=1S/C8H13F3NO4S.C8H15N2/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11;1-3-4-5-10-7-6-9(2)8-10/h5-6H,4H2,1-3H3;6-8H,3-5H2,1-2H3/q-1;+1/t6-;/m0./s1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide?
1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide has a molecular weight of 415.48 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 11845168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).