N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

C33H42N4O3SSi — CID 58158698

About N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide (PubChem CID 58158698) has the molecular formula C33H42N4O3SSi and a molecular weight of 602.88 g/mol. Its IUPAC name is N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide.

Molecular Properties

• Compound Name: N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
• PubChem CID: 58158698
• Molecular Formula: C33H42N4O3SSi
• Molecular Weight: 602.88 g/mol
• Exact Mass: 602.27
• IUPAC Name: N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
• SMILES: CC/N=C(\NS(=O)(=O)c1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)N1CC2(C=N1)CCCC2
• InChI: InChI=1S/C33H42N4O3SSi/c1-5-34-31(37-26-33(25-35-37)22-12-13-23-33)36-41(38,39)28-20-18-27(19-21-28)24-40-42(32(2,3)4,29-14-8-6-9-15-29)30-16-10-7-11-17-30/h6-11,14-21,25H,5,12-13,22-24,26H2,1-4H3,(H,34,36)
• InChIKey: WBVASUOIMPNTMU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.88
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?

The IUPAC name of N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide (CID 58158698) is N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide.

What is the SMILES notation for N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?

The canonical SMILES for N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide is CC/N=C(\NS(=O)(=O)c1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)N1CC2(C=N1)CCCC2.

What is the InChIKey of N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?

The InChIKey is WBVASUOIMPNTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3SSi/c1-5-34-31(37-26-33(25-35-37)22-12-13-23-33)36-41(38,39)28-20-18-27(19-21-28)24-40-42(32(2,3)4,29-14-8-6-9-15-29)30-16-10-7-11-17-30/h6-11,14-21,25H,5,12-13,22-24,26H2,1-4H3,(H,34,36).

What are the key properties of N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?

N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide has a molecular weight of 602.88 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide is sourced from PubChem (CID 58158698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).