bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol

C17H30F6N4O5S2 — CID 11649667

IUPACbis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCCCCn1cc[n+](C)c1CN[C@H](CO)C(C)(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H30N3O.C2F6NO4S2/c1-6-7-8-18-10-9-17(5)14(18)11-16-13(12-19)15(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-10,13,16,19H,6-8,11-12H2,1-5H3;/q+1;-1/t13-;/m1./s1
InChIKeyBNORTALAXLBPTE-BTQNPOSSSA-N
MW548.57 g/mol
LogP2.67
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol

bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol (PubChem CID 11649667) has the molecular formula C17H30F6N4O5S2 and a molecular weight of 548.57 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol
PubChem CID11649667
Molecular FormulaC17H30F6N4O5S2
Molecular Weight548.57 g/mol
Exact Mass548.16
IUPAC Namebis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol
SMILESCCCCn1cc[n+](C)c1CN[C@H](CO)C(C)(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H30N3O.C2F6NO4S2/c1-6-7-8-18-10-9-17(5)14(18)11-16-13(12-19)15(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-10,13,16,19H,6-8,11-12H2,1-5H3;/q+1;-1/t13-;/m1./s1
InChIKeyBNORTALAXLBPTE-BTQNPOSSSA-N
XLogP2.67
TPSA123.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride
CID 121467547
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
bis(bis(trifluoromethylsulfonyl)azanide);2-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-dimethylimidazol-1-ium
CID 11297190
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
bis(trifluoromethylsulfonyl)azanide;1,2,3-trimethylimidazol-1-ium
CID 141479881
2-(1-butyl-3-methylimidazol-3-ium-2-yl)-1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonic acid
CID 91297712
1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87204722
bis(trifluoromethylsulfonyl)azanide;1-hexyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium
CID 11541004
1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
CID 139401289

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol (CID 11649667) is bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol is CCCCn1cc[n+](C)c1CN[C@H](CO)C(C)(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is BNORTALAXLBPTE-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H30N3O.C2F6NO4S2/c1-6-7-8-18-10-9-17(5)14(18)11-16-13(12-19)15(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-10,13,16,19H,6-8,11-12H2,1-5H3;/q+1;-1/t13-;/m1./s1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol?
bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 548.57 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 11649667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).