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

C16H28F6N4O5S2 — CID 11504740

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

bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 11504740) has the molecular formula C16H28F6N4O5S2 and a molecular weight of 534.55 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol
• PubChem CID: 11504740
• Molecular Formula: C16H28F6N4O5S2
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.14
• IUPAC Name: bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol
• SMILES: CCCCn1cc[n+](C)c1CN[C@H](CO)C(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H28N3O.C2F6NO4S2/c1-5-6-7-17-9-8-16(4)14(17)10-15-13(11-18)12(2)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9,12-13,15,18H,5-7,10-11H2,1-4H3;/q+1;-1/t13-;/m1./s1
• InChIKey: TVDBMTNYORHBRE-BTQNPOSSSA-N
• XLogP: 2.28
• TPSA: 123.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol?

The IUPAC name of bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol (CID 11504740) is bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol.

What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol?

The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol is CCCCn1cc[n+](C)c1CN[C@H](CO)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-methylbutan-1-ol?

The InChIKey is TVDBMTNYORHBRE-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H28N3O.C2F6NO4S2/c1-5-6-7-17-9-8-16(4)14(17)10-15-13(11-18)12(2)3;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9,12-13,15,18H,5-7,10-11H2,1-4H3;/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-methylbutan-1-ol?

bis(trifluoromethylsulfonyl)azanide;(2S)-2-[(1-butyl-3-methylimidazol-3-ium-2-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 534.55 g/mol, XLogP of 2.28, 10 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-methylbutan-1-ol is sourced from PubChem (CID 11504740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).