3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate

C24H35N3O2 — CID 157407361

IUPAC3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate
SMILESCCCCCCCCCCCc1[nH]cc[n+]1CCC#N.O=C([O-])c1ccccc1
InChIInChI=1S/C17H29N3.C7H6O2/c1-2-3-4-5-6-7-8-9-10-12-17-19-14-16-20(17)15-11-13-18;8-7(9)6-4-2-1-3-5-6/h14,16H,2-12,15H2,1H3;1-5H,(H,8,9)
InChIKeyBNWMGZCRYBLDLD-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.34
Rot. Bonds13

About 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate

3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate (PubChem CID 157407361) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate.

Molecular Properties

Compound Name3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate
PubChem CID157407361
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate
SMILESCCCCCCCCCCCc1[nH]cc[n+]1CCC#N.O=C([O-])c1ccccc1
InChIInChI=1S/C17H29N3.C7H6O2/c1-2-3-4-5-6-7-8-9-10-12-17-19-14-16-20(17)15-11-13-18;8-7(9)6-4-2-1-3-5-6/h14,16H,2-12,15H2,1H3;1-5H,(H,8,9)
InChIKeyBNWMGZCRYBLDLD-UHFFFAOYSA-N
XLogP4.34
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate?
The IUPAC name of 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate (CID 157407361) is 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate.
What is the SMILES notation for 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate?
The canonical SMILES for 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate is CCCCCCCCCCCc1[nH]cc[n+]1CCC#N.O=C([O-])c1ccccc1.
What is the InChIKey of 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate?
The InChIKey is BNWMGZCRYBLDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3.C7H6O2/c1-2-3-4-5-6-7-8-9-10-12-17-19-14-16-20(17)15-11-13-18;8-7(9)6-4-2-1-3-5-6/h14,16H,2-12,15H2,1H3;1-5H,(H,8,9).
What are the key properties of 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate?
3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate has a molecular weight of 397.56 g/mol, XLogP of 4.34, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate is sourced from PubChem (CID 157407361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).