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

C33H42N4O3SSi — CID 70251808

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

N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide (PubChem CID 70251808) has the molecular formula C33H42N4O3SSi and a molecular weight of 602.88 g/mol. Its IUPAC name is N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide.

Molecular Properties

• Compound Name: N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
• PubChem CID: 70251808
• Molecular Formula: C33H42N4O3SSi
• Molecular Weight: 602.88 g/mol
• Exact Mass: 602.27
• IUPAC Name: N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
• SMILES: CC/N=C(\NS(=O)(=O)c1ccc(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)cc1)N1CC2(C=N1)CCCC2
• InChI: InChI=1S/C33H42N4O3SSi/c1-4-34-31(37-26-33(25-35-37)22-11-12-23-33)36-41(38,39)28-19-17-27(18-20-28)21-24-32(2,3)42(40,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-20,25,40H,4,11-12,21-24,26H2,1-3H3,(H,34,36)
• InChIKey: NOZVOCZZLNPXMI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.88
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
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'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?

The IUPAC name of N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide (CID 70251808) is N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide.

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

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

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

The InChIKey is NOZVOCZZLNPXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3SSi/c1-4-34-31(37-26-33(25-35-37)22-11-12-23-33)36-41(38,39)28-19-17-27(18-20-28)21-24-32(2,3)42(40,29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-10,13-20,25,40H,4,11-12,21-24,26H2,1-3H3,(H,34,36).

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

N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide has a molecular weight of 602.88 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide is sourced from PubChem (CID 70251808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).