1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide

C27H49F6N3O6S2 — CID 11422569

IUPAC1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
SMILESCCCCCCCCCCOCn1cc[n+](COCCCCCCCCCC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H49N2O2.C2F6NO4S2/c1-3-5-7-9-11-13-15-17-21-28-24-26-19-20-27(23-26)25-29-22-18-16-14-12-10-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h19-20,23H,3-18,21-22,24-25H2,1-2H3;/q+1;-1
InChIKeyXNDWSPDZICMMPD-UHFFFAOYSA-N
MW689.83 g/mol
LogP8.06
Rot. Bonds24

About 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide

1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 11422569) has the molecular formula C27H49F6N3O6S2 and a molecular weight of 689.83 g/mol. Its IUPAC name is 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
PubChem CID11422569
Molecular FormulaC27H49F6N3O6S2
Molecular Weight689.83 g/mol
Exact Mass689.30
IUPAC Name1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
SMILESCCCCCCCCCCOCn1cc[n+](COCCCCCCCCCC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H49N2O2.C2F6NO4S2/c1-3-5-7-9-11-13-15-17-21-28-24-26-19-20-27(23-26)25-29-22-18-16-14-12-10-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h19-20,23H,3-18,21-22,24-25H2,1-2H3;/q+1;-1
InChIKeyXNDWSPDZICMMPD-UHFFFAOYSA-N
XLogP8.06
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.83
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(nonoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11456564
1,3-bis(hexoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11284608
1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11353950
1,3-bis(butoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11203210
1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
1,3-bis(butoxymethyl)imidazol-1-ium hexafluorophosphate
CID 11463303
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
CID 175685007
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
CID 175686282
bis(trifluoromethylsulfonyl)azanide;1-(methoxymethyl)-3-methylimidazol-3-ium
CID 23628825

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide (CID 11422569) is 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide is CCCCCCCCCCOCn1cc[n+](COCCCCCCCCCC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is XNDWSPDZICMMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N2O2.C2F6NO4S2/c1-3-5-7-9-11-13-15-17-21-28-24-26-19-20-27(23-26)25-29-22-18-16-14-12-10-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h19-20,23H,3-18,21-22,24-25H2,1-2H3;/q+1;-1.
What are the key properties of 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 689.83 g/mol, XLogP of 8.06, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 11422569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).