methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide

C17H30F3N5O5S2 — CID 159913618

IUPACmethane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide
SMILESC.C[n+]1ccn(CCCCS(=O)(=O)[O-])c1.C[n+]1ccn(CCS(=O)(=O)[N-]CC(F)(F)F)c1
InChIInChI=1S/C8H12F3N3O2S.C8H14N2O3S.CH4/c1-13-2-3-14(7-13)4-5-17(15,16)12-6-8(9,10)11;1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;/h2-3,7H,4-6H2,1H3;5-6,8H,2-4,7H2,1H3;1H4
InChIKeyNXMLSDYKSKSQLH-UHFFFAOYSA-N
MW505.59 g/mol
LogP0.85
Rot. Bonds10

About methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide

methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide (PubChem CID 159913618) has the molecular formula C17H30F3N5O5S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide.

Molecular Properties

Compound Namemethane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide
PubChem CID159913618
Molecular FormulaC17H30F3N5O5S2
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Namemethane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide
SMILESC.C[n+]1ccn(CCCCS(=O)(=O)[O-])c1.C[n+]1ccn(CCS(=O)(=O)[N-]CC(F)(F)F)c1
InChIInChI=1S/C8H12F3N3O2S.C8H14N2O3S.CH4/c1-13-2-3-14(7-13)4-5-17(15,16)12-6-8(9,10)11;1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;/h2-3,7H,4-6H2,1H3;5-6,8H,2-4,7H2,1H3;1H4
InChIKeyNXMLSDYKSKSQLH-UHFFFAOYSA-N
XLogP0.85
TPSA123.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide?
The IUPAC name of methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide (CID 159913618) is methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide.
What is the SMILES notation for methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide?
The canonical SMILES for methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide is C.C[n+]1ccn(CCCCS(=O)(=O)[O-])c1.C[n+]1ccn(CCS(=O)(=O)[N-]CC(F)(F)F)c1.
What is the InChIKey of methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide?
The InChIKey is NXMLSDYKSKSQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2S.C8H14N2O3S.CH4/c1-13-2-3-14(7-13)4-5-17(15,16)12-6-8(9,10)11;1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;/h2-3,7H,4-6H2,1H3;5-6,8H,2-4,7H2,1H3;1H4.
What are the key properties of methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide?
methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide has a molecular weight of 505.59 g/mol, XLogP of 0.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonate;2-(3-methylimidazol-3-ium-1-yl)ethylsulfonyl-(2,2,2-trifluoroethyl)azanide is sourced from PubChem (CID 159913618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).