1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide

C18H27F6N3O6S2 — CID 154700934

IUPAC1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
SMILESCCC1(Cn2cc[n+](CC3(CC)COC3)c2C)COC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H27N2O2.C2F6NO4S2/c1-4-15(10-19-11-15)8-17-6-7-18(14(17)3)9-16(5-2)12-20-13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H,4-5,8-13H2,1-3H3;/q+1;-1
InChIKeyBPIOBQCXKACGOQ-UHFFFAOYSA-N
MW559.55 g/mol
LogP3.00
Rot. Bonds8

About 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide

1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 154700934) has the molecular formula C18H27F6N3O6S2 and a molecular weight of 559.55 g/mol. Its IUPAC name is 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
PubChem CID154700934
Molecular FormulaC18H27F6N3O6S2
Molecular Weight559.55 g/mol
Exact Mass559.12
IUPAC Name1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
SMILESCCC1(Cn2cc[n+](CC3(CC)COC3)c2C)COC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H27N2O2.C2F6NO4S2/c1-4-15(10-19-11-15)8-17-6-7-18(14(17)3)9-16(5-2)12-20-13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H,4-5,8-13H2,1-3H3;/q+1;-1
InChIKeyBPIOBQCXKACGOQ-UHFFFAOYSA-N
XLogP3.00
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide (CID 154700934) is 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide is CCC1(Cn2cc[n+](CC3(CC)COC3)c2C)COC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is BPIOBQCXKACGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N2O2.C2F6NO4S2/c1-4-15(10-19-11-15)8-17-6-7-18(14(17)3)9-16(5-2)12-20-13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H,4-5,8-13H2,1-3H3;/q+1;-1.
What are the key properties of 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 559.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3-ethyloxetan-3-yl)methyl]-2-methylimidazol-1-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 154700934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).