4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile

C14H17N3O3S — CID 154726167

IUPAC4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile
SMILESC[n+]1ccn(CCC#N)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H10N3.C7H8O3S/c1-9-5-6-10(7-9)4-2-3-8;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,2,4H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBOFWLPHDTMEHJL-UHFFFAOYSA-M
MW307.38 g/mol
LogP1.13
Rot. Bonds3

About 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile

4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile (PubChem CID 154726167) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile
PubChem CID154726167
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile
SMILESC[n+]1ccn(CCC#N)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H10N3.C7H8O3S/c1-9-5-6-10(7-9)4-2-3-8;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,2,4H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBOFWLPHDTMEHJL-UHFFFAOYSA-M
XLogP1.13
TPSA89.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile?
The IUPAC name of 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile (CID 154726167) is 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile.
What is the SMILES notation for 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile?
The canonical SMILES for 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile is C[n+]1ccn(CCC#N)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile?
The InChIKey is BOFWLPHDTMEHJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N3.C7H8O3S/c1-9-5-6-10(7-9)4-2-3-8;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,2,4H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile?
4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile has a molecular weight of 307.38 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;3-(3-methylimidazol-3-ium-1-yl)propanenitrile is sourced from PubChem (CID 154726167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).