4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate

C10H19F3N4O5S2 — CID 71619311

IUPAC4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate
SMILESCc1n(CCCCS(=O)(=O)NN)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19N4O2S.CHF3O3S/c1-9-12(2)6-7-13(9)5-3-4-8-16(14,15)11-10;2-1(3,4)8(5,6)7/h6-7,11H,3-5,8,10H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyPEAAQBJPVJINON-UHFFFAOYSA-M
MW396.41 g/mol
LogP-0.75
Rot. Bonds6

About 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate

4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate (PubChem CID 71619311) has the molecular formula C10H19F3N4O5S2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate
PubChem CID71619311
Molecular FormulaC10H19F3N4O5S2
Molecular Weight396.41 g/mol
Exact Mass396.07
IUPAC Name4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate
SMILESCc1n(CCCCS(=O)(=O)NN)cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H19N4O2S.CHF3O3S/c1-9-12(2)6-7-13(9)5-3-4-8-16(14,15)11-10;2-1(3,4)8(5,6)7/h6-7,11H,3-5,8,10H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyPEAAQBJPVJINON-UHFFFAOYSA-M
XLogP-0.75
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate?
The IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate (CID 71619311) is 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate.
What is the SMILES notation for 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate?
The canonical SMILES for 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate is Cc1n(CCCCS(=O)(=O)NN)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate?
The InChIKey is PEAAQBJPVJINON-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N4O2S.CHF3O3S/c1-9-12(2)6-7-13(9)5-3-4-8-16(14,15)11-10;2-1(3,4)8(5,6)7/h6-7,11H,3-5,8,10H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate?
4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate has a molecular weight of 396.41 g/mol, XLogP of -0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-3-ium-1-yl)butane-1-sulfonohydrazide;trifluoromethanesulfonate is sourced from PubChem (CID 71619311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).