bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium

C16H30F6N2O4S2 — CID 156625447

IUPACbis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium
SMILESCCCCCCCCC1CCC[NH+](C)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H29N.C2F6NO4S2/c1-3-4-5-6-7-8-10-14-11-9-12-15(2)13-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14H,3-13H2,1-2H3;/q;-1/p+1
InChIKeyHECIAWHKPJHFAL-UHFFFAOYSA-O
MW492.55 g/mol
LogP3.72
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium (PubChem CID 156625447) has the molecular formula C16H30F6N2O4S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium
PubChem CID156625447
Molecular FormulaC16H30F6N2O4S2
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium
SMILESCCCCCCCCC1CCC[NH+](C)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H29N.C2F6NO4S2/c1-3-4-5-6-7-8-10-14-11-9-12-15(2)13-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14H,3-13H2,1-2H3;/q;-1/p+1
InChIKeyHECIAWHKPJHFAL-UHFFFAOYSA-O
XLogP3.72
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium (CID 156625447) is bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium is CCCCCCCCC1CCC[NH+](C)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium?
The InChIKey is HECIAWHKPJHFAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H29N.C2F6NO4S2/c1-3-4-5-6-7-8-10-14-11-9-12-15(2)13-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14H,3-13H2,1-2H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium has a molecular weight of 492.55 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylpiperidin-1-ium is sourced from PubChem (CID 156625447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).