bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium

C31H62F6N2O4S2 — CID 175748919

IUPACbis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
SMILESCCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H62N.C2F6NO4S2/c1-5-8-11-14-17-19-22-25-28-30(4,27-24-21-16-13-10-7-3)29-26-23-20-18-15-12-9-6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-29H2,1-4H3;/q+1;-1
InChIKeyCNDKVNORVMKKSL-UHFFFAOYSA-N
MW704.97 g/mol
LogP11.13
Rot. Bonds27

About bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium

bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium (PubChem CID 175748919) has the molecular formula C31H62F6N2O4S2 and a molecular weight of 704.97 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
PubChem CID175748919
Molecular FormulaC31H62F6N2O4S2
Molecular Weight704.97 g/mol
Exact Mass704.41
IUPAC Namebis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
SMILESCCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C29H62N.C2F6NO4S2/c1-5-8-11-14-17-19-22-25-28-30(4,27-24-21-16-13-10-7-3)29-26-23-20-18-15-12-9-6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-29H2,1-4H3;/q+1;-1
InChIKeyCNDKVNORVMKKSL-UHFFFAOYSA-N
XLogP11.13
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.97
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;tris-decyl(methyl)azanium
CID 175748915
bis(trifluoromethylsulfonyl)azanide;dodecyl-bis(2-hydroxyethyl)-methylazanium
CID 141217234
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
bis(trifluoromethylsulfonyl)azanide;dimethyl-pentyl-propylazanium
CID 140912346
bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-pentylazanium
CID 140912340
bis(trifluoromethylsulfonyl)azanide;butyl(trimethyl)azanium
CID 12991988
bis(trifluoromethylsulfonyl)azanide;dodecyl-ethyl-bis(2-hydroxyethyl)azanium
CID 166133392
bis(trifluoromethylsulfonyl)azanide;tetrapropylazanium
CID 141376230
bis(trifluoromethylsulfonyl)azanide;[chloro(dimethyl)silyl]methyl-trioctylazanium
CID 153323838
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
bis(trifluoromethylsulfonyl)azanide;triheptylazanium
CID 134716538
iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)
CID 160744281

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium (CID 175748919) is bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium is CCCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium?
The InChIKey is CNDKVNORVMKKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62N.C2F6NO4S2/c1-5-8-11-14-17-19-22-25-28-30(4,27-24-21-16-13-10-7-3)29-26-23-20-18-15-12-9-6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-29H2,1-4H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium?
bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium has a molecular weight of 704.97 g/mol, XLogP of 11.13, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium is sourced from PubChem (CID 175748919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).