acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride

C26H40F2N5O4S2+ — CID 160878433

IUPACacetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride
SMILESC.CC#N.CC(C)(N)c1ccccc1.CC(C)(NS(=O)(=O)F)c1ccccc1.Cc1n(S(=O)(=O)F)cc[n+]1C
InChIInChI=1S/C9H12FNO2S.C9H13N.C5H8FN2O2S.C2H3N.CH4/c1-9(2,11-14(10,12)13)8-6-4-3-5-7-8;1-9(2,10)8-6-4-3-5-7-8;1-5-7(2)3-4-8(5)11(6,9)10;1-2-3;/h3-7,11H,1-2H3;3-7H,10H2,1-2H3;3-4H,1-2H3;1H3;1H4/q;;+1;;
InChIKeySMSAPZBSZDJDJO-UHFFFAOYSA-N
MW588.77 g/mol
LogP4.46
Rot. Bonds5

About acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride

acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride (PubChem CID 160878433) has the molecular formula C26H40F2N5O4S2+ and a molecular weight of 588.77 g/mol. Its IUPAC name is acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride.

Molecular Properties

Compound Nameacetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride
PubChem CID160878433
Molecular FormulaC26H40F2N5O4S2+
Molecular Weight588.77 g/mol
Exact Mass588.25
IUPAC Nameacetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride
SMILESC.CC#N.CC(C)(N)c1ccccc1.CC(C)(NS(=O)(=O)F)c1ccccc1.Cc1n(S(=O)(=O)F)cc[n+]1C
InChIInChI=1S/C9H12FNO2S.C9H13N.C5H8FN2O2S.C2H3N.CH4/c1-9(2,11-14(10,12)13)8-6-4-3-5-7-8;1-9(2,10)8-6-4-3-5-7-8;1-5-7(2)3-4-8(5)11(6,9)10;1-2-3;/h3-7,11H,1-2H3;3-7H,10H2,1-2H3;3-4H,1-2H3;1H3;1H4/q;;+1;;
InChIKeySMSAPZBSZDJDJO-UHFFFAOYSA-N
XLogP4.46
TPSA138.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride?
The IUPAC name of acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride (CID 160878433) is acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride.
What is the SMILES notation for acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride?
The canonical SMILES for acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride is C.CC#N.CC(C)(N)c1ccccc1.CC(C)(NS(=O)(=O)F)c1ccccc1.Cc1n(S(=O)(=O)F)cc[n+]1C.
What is the InChIKey of acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride?
The InChIKey is SMSAPZBSZDJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S.C9H13N.C5H8FN2O2S.C2H3N.CH4/c1-9(2,11-14(10,12)13)8-6-4-3-5-7-8;1-9(2,10)8-6-4-3-5-7-8;1-5-7(2)3-4-8(5)11(6,9)10;1-2-3;/h3-7,11H,1-2H3;3-7H,10H2,1-2H3;3-4H,1-2H3;1H3;1H4/q;;+1;;.
What are the key properties of acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride?
acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride has a molecular weight of 588.77 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2,3-dimethylimidazol-3-ium-1-sulfonyl fluoride;methane;2-phenylpropan-2-amine;N-(2-phenylpropan-2-yl)sulfamoyl fluoride is sourced from PubChem (CID 160878433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).