3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine

C41H67NO2Si2 — CID 75068459

About 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine

3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine (PubChem CID 75068459) has the molecular formula C41H67NO2Si2 and a molecular weight of 662.16 g/mol. Its IUPAC name is 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine
• PubChem CID: 75068459
• Molecular Formula: C41H67NO2Si2
• Molecular Weight: 662.16 g/mol
• Exact Mass: 661.47
• IUPAC Name: 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine
• SMILES: CC1CC2CC=C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(CCCN)C(O[Si](C(C)C)(C(C)C)C(C)C)C1
• InChI: InChI=1S/C41H67NO2Si2/c1-31(2)45(32(3)4,33(5)6)44-39-30-34(7)29-36-25-24-35(41(36,39)26-18-27-42)19-17-28-43-46(40(8,9)10,37-20-13-11-14-21-37)38-22-15-12-16-23-38/h11-16,20-24,31-34,36,39H,17-19,25-30,42H2,1-10H3
• InChIKey: KCQPUARAHHDOPM-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.16
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine?

The IUPAC name of 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine (CID 75068459) is 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine.

What is the SMILES notation for 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine?

The canonical SMILES for 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine is CC1CC2CC=C(CCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(CCCN)C(O[Si](C(C)C)(C(C)C)C(C)C)C1.

What is the InChIKey of 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine?

The InChIKey is KCQPUARAHHDOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67NO2Si2/c1-31(2)45(32(3)4,33(5)6)44-39-30-34(7)29-36-25-24-35(41(36,39)26-18-27-42)19-17-28-43-46(40(8,9)10,37-20-13-11-14-21-37)38-22-15-12-16-23-38/h11-16,20-24,31-34,36,39H,17-19,25-30,42H2,1-10H3.

What are the key properties of 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine?

3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine has a molecular weight of 662.16 g/mol, XLogP of 10.01, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6-methyl-4-tri(propan-2-yl)silyloxy-1,4,5,6,7,7a-hexahydroinden-3a-yl]propan-1-amine is sourced from PubChem (CID 75068459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).