2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate

C91H192N4O6S2Si4 — CID 172557018

About 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate

2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate (PubChem CID 172557018) has the molecular formula C91H192N4O6S2Si4 and a molecular weight of 1615.04 g/mol. Its IUPAC name is 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate
• PubChem CID: 172557018
• Molecular Formula: C91H192N4O6S2Si4
• Molecular Weight: 1615.04 g/mol
• Exact Mass: 1613.34
• IUPAC Name: 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate
• SMILES: CCCCCCCCCCC(CN(CCCSSCCCCN1CC(C)N(CCOC(=O)CCCN(CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)CC1C)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C91H192N4O6S2Si4/c1-27-31-35-39-43-47-51-55-63-83(98-104(19,20)88(7,8)9)77-92(78-84(99-105(21,22)89(10,11)12)64-56-52-48-44-40-36-32-28-2)68-61-67-87(96)97-72-71-95-76-81(5)94(75-82(95)6)70-59-60-73-102-103-74-62-69-93(79-85(100-106(23,24)90(13,14)15)65-57-53-49-45-41-37-33-29-3)80-86(101-107(25,26)91(16,17)18)66-58-54-50-46-42-38-34-30-4/h81-86H,27-80H2,1-26H3
• InChIKey: OBVHKRBYFWCTOU-UHFFFAOYSA-N
• XLogP: 28.54
• TPSA: 76.18 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 69
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.04
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate?

The IUPAC name of 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate (CID 172557018) is 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate.

What is the SMILES notation for 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate?

The canonical SMILES for 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate is CCCCCCCCCCC(CN(CCCSSCCCCN1CC(C)N(CCOC(=O)CCCN(CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)CC1C)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate?

The InChIKey is OBVHKRBYFWCTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H192N4O6S2Si4/c1-27-31-35-39-43-47-51-55-63-83(98-104(19,20)88(7,8)9)77-92(78-84(99-105(21,22)89(10,11)12)64-56-52-48-44-40-36-32-28-2)68-61-67-87(96)97-72-71-95-76-81(5)94(75-82(95)6)70-59-60-73-102-103-74-62-69-93(79-85(100-106(23,24)90(13,14)15)65-57-53-49-45-41-37-33-29-3)80-86(101-107(25,26)91(16,17)18)66-58-54-50-46-42-38-34-30-4/h81-86H,27-80H2,1-26H3.

What are the key properties of 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate?

2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate has a molecular weight of 1615.04 g/mol, XLogP of 28.54, 69 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyldisulfanyl]butyl]-2,5-dimethylpiperazin-1-yl]ethyl 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate is sourced from PubChem (CID 172557018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).