bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol

C11H20F6N2O5S2 — CID 134716427

IUPACbis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol
SMILESC[N+]1(CCCO)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H20NO.C2F6NO4S2/c1-10(8-5-9-11)6-3-2-4-7-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11H,2-9H2,1H3;/q+1;-1
InChIKeyJQGSGEHXZMMYHD-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.06
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol

bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol (PubChem CID 134716427) has the molecular formula C11H20F6N2O5S2 and a molecular weight of 438.41 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol
PubChem CID134716427
Molecular FormulaC11H20F6N2O5S2
Molecular Weight438.41 g/mol
Exact Mass438.07
IUPAC Namebis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol
SMILESC[N+]1(CCCO)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H20NO.C2F6NO4S2/c1-10(8-5-9-11)6-3-2-4-7-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11H,2-9H2,1H3;/q+1;-1
InChIKeyJQGSGEHXZMMYHD-UHFFFAOYSA-N
XLogP2.06
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methoxypropyl)-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 54613449
4-(Hydroxypropyl)-4-methylmorpholinium bis(trifluoromethylsulfonyl)imide
CID 129850499
N-hydroxyethyl-N-methylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 134716397
N-methyl-N-methoxymethylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 134716398
N-hydroxyethyl-N-ethylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 134716426
N-hydroxypropyl-N-ethylpiperidinium bis(trifluoromethylsulfonyl)imide
CID 134716441
3-Hydroxypropyl(trimethyl)azanium;trifluoromethanesulfonamide
CID 87509346
N-[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonamide
CID 89403282
N-ethyl-N-(6-hydroxyhexyl)-N,N-dimethylammonium bis(trifluoromethanesulfonyl)amide
CID 131742281
2-(1-methylpiperidin-1-ium-1-yl)ethanol;1,1,1-trifluoro-N-(trifluoromethyl)methanesulfonimidate
CID 140000344
Bis(trifluoromethylsulfonyl)azanide;3-(1-methylpyrrolidin-1-ium-1-yl)propan-1-ol
CID 140069737
Bis(trifluoromethylsulfonyl)azanide;1-(3-ethoxypropyl)-1-methylpiperidin-1-ium
CID 140074090

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol (CID 134716427) is bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol is C[N+]1(CCCO)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol?
The InChIKey is JQGSGEHXZMMYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO.C2F6NO4S2/c1-10(8-5-9-11)6-3-2-4-7-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11H,2-9H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol?
bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol has a molecular weight of 438.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;3-(1-methylpiperidin-1-ium-1-yl)propan-1-ol is sourced from PubChem (CID 134716427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).