1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide

C13H13F6N3O4S2 — CID 12040510

IUPAC1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide
SMILESC[n+]1ccn(Cc2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13N2.C2F6NO4S2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-8,10H,9H2,1H3;/q+1;-1
InChIKeyHJHSZIBZANYEGW-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.42
Rot. Bonds4

About 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide

1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 12040510) has the molecular formula C13H13F6N3O4S2 and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide
PubChem CID12040510
Molecular FormulaC13H13F6N3O4S2
Molecular Weight453.39 g/mol
Exact Mass453.03
IUPAC Name1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide
SMILESC[n+]1ccn(Cc2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13N2.C2F6NO4S2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-8,10H,9H2,1H3;/q+1;-1
InChIKeyHJHSZIBZANYEGW-UHFFFAOYSA-N
XLogP2.42
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.42
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-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide (CID 12040510) is 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide is C[n+]1ccn(Cc2ccccc2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is HJHSZIBZANYEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2.C2F6NO4S2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-8,10H,9H2,1H3;/q+1;-1.
What are the key properties of 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide?
1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 453.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 12040510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).