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

C21H37F6N3O6S2 — CID 11353950

IUPAC1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
SMILESCCCCCCCOCn1cc[n+](COCCCCCCC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H37N2O2.C2F6NO4S2/c1-3-5-7-9-11-15-22-18-20-13-14-21(17-20)19-23-16-12-10-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14,17H,3-12,15-16,18-19H2,1-2H3;/q+1;-1
InChIKeyKBWPCKHHKZASOF-UHFFFAOYSA-N
MW605.66 g/mol
LogP5.72
Rot. Bonds18

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

1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 11353950) has the molecular formula C21H37F6N3O6S2 and a molecular weight of 605.66 g/mol. Its IUPAC name is 1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
PubChem CID11353950
Molecular FormulaC21H37F6N3O6S2
Molecular Weight605.66 g/mol
Exact Mass605.20
IUPAC Name1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
SMILESCCCCCCCOCn1cc[n+](COCCCCCCC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H37N2O2.C2F6NO4S2/c1-3-5-7-9-11-15-22-18-20-13-14-21(17-20)19-23-16-12-10-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14,17H,3-12,15-16,18-19H2,1-2H3;/q+1;-1
InChIKeyKBWPCKHHKZASOF-UHFFFAOYSA-N
XLogP5.72
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 55.72
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(decoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide
CID 11422569
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(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of 1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide (CID 11353950) is 1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide is CCCCCCCOCn1cc[n+](COCCCCCCC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is KBWPCKHHKZASOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2O2.C2F6NO4S2/c1-3-5-7-9-11-15-22-18-20-13-14-21(17-20)19-23-16-12-10-8-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h13-14,17H,3-12,15-16,18-19H2,1-2H3;/q+1;-1.
What are the key properties of 1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide?
1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 605.66 g/mol, XLogP of 5.72, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(heptoxymethyl)imidazol-1-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 11353950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).