bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol

C17H30F6N4O5S2 — CID 11685371

IUPACbis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol
SMILESCCCCn1cc[n+](C)c1CN[C@H](CO)CC(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H30N3O.C2F6NO4S2/c1-5-6-7-18-9-8-17(4)15(18)11-16-14(12-19)10-13(2)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9,13-14,16,19H,5-7,10-12H2,1-4H3;/q+1;-1/t14-;/m0./s1
InChIKeyRRHWEJWZWBLQLY-UQKRIMTDSA-N
MW548.57 g/mol
LogP2.67
Rot. Bonds11

About bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol

bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol (PubChem CID 11685371) 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]-4-methylpentan-1-ol.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol
PubChem CID11685371
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]-4-methylpentan-1-ol
SMILESCCCCn1cc[n+](C)c1CN[C@H](CO)CC(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H30N3O.C2F6NO4S2/c1-5-6-7-18-9-8-17(4)15(18)11-16-14(12-19)10-13(2)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9,13-14,16,19H,5-7,10-12H2,1-4H3;/q+1;-1/t14-;/m0./s1
InChIKeyRRHWEJWZWBLQLY-UQKRIMTDSA-N
XLogP2.67
TPSA123.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
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

1-Butyl-3-(2-methoxyethyl)butylimidazolium bistriflimid
CID 132278485
1-(6-Hydroxyhexyl)-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)azanide
CID 132471522
bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol
CID 11504740
bis(trifluoromethylsulfonyl)azanide;(2R)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol
CID 11584779
3-methyl-2-(3-methylimidazol-3-ium-1-yl)pentan-1-olate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 11605063
bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 11649667
2-[[1-(Difluoromethyl)imidazol-2-yl]methylamino]-4-methylpentan-1-ol
CID 61246140
2-[[1-(Difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
CID 79249322
(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
CID 79250495
3-[[1-(Difluoromethyl)imidazol-2-yl]methylamino]-4-methylpentan-1-ol
CID 103701032
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 112045060
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 112332233

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol (CID 11685371) is bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol is CCCCn1cc[n+](C)c1CN[C@H](CO)CC(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]-4-methylpentan-1-ol?
The InChIKey is RRHWEJWZWBLQLY-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H30N3O.C2F6NO4S2/c1-5-6-7-18-9-8-17(4)15(18)11-16-14(12-19)10-13(2)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9,13-14,16,19H,5-7,10-12H2,1-4H3;/q+1;-1/t14-;/m0./s1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol?
bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-4-methylpentan-1-ol has a molecular weight of 548.57 g/mol, XLogP of 2.67, 11 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]-4-methylpentan-1-ol is sourced from PubChem (CID 11685371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).