[4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate

C23H35F3N2O6SSi — CID 87837134

IUPAC[4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate
SMILESCCO[Si](OCC)(OCC)c1ccc(C[n+]2ccn(C3CCCCC3)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H35N2O3Si.CHF3O3S/c1-4-25-28(26-5-2,27-6-3)22-14-12-20(13-15-22)18-23-16-17-24(19-23)21-10-8-7-9-11-21;2-1(3,4)8(5,6)7/h12-17,19,21H,4-11,18H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyZKMOZAXMVGKEKO-UHFFFAOYSA-M
MW552.69 g/mol
LogP3.64
Rot. Bonds10

About [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate

[4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate (PubChem CID 87837134) has the molecular formula C23H35F3N2O6SSi and a molecular weight of 552.69 g/mol. Its IUPAC name is [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate
PubChem CID87837134
Molecular FormulaC23H35F3N2O6SSi
Molecular Weight552.69 g/mol
Exact Mass552.19
IUPAC Name[4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate
SMILESCCO[Si](OCC)(OCC)c1ccc(C[n+]2ccn(C3CCCCC3)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H35N2O3Si.CHF3O3S/c1-4-25-28(26-5-2,27-6-3)22-14-12-20(13-15-22)18-23-16-17-24(19-23)21-10-8-7-9-11-21;2-1(3,4)8(5,6)7/h12-17,19,21H,4-11,18H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyZKMOZAXMVGKEKO-UHFFFAOYSA-M
XLogP3.64
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate?
The IUPAC name of [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate (CID 87837134) is [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate.
What is the SMILES notation for [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate?
The canonical SMILES for [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate is CCO[Si](OCC)(OCC)c1ccc(C[n+]2ccn(C3CCCCC3)c2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate?
The InChIKey is ZKMOZAXMVGKEKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H35N2O3Si.CHF3O3S/c1-4-25-28(26-5-2,27-6-3)22-14-12-20(13-15-22)18-23-16-17-24(19-23)21-10-8-7-9-11-21;2-1(3,4)8(5,6)7/h12-17,19,21H,4-11,18H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate?
[4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate has a molecular weight of 552.69 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]phenyl]-triethoxysilane;trifluoromethanesulfonate is sourced from PubChem (CID 87837134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).