1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol

C58H120N4O4S — CID 171080471

About 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol

1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol (PubChem CID 171080471) has the molecular formula C58H120N4O4S and a molecular weight of 969.69 g/mol. Its IUPAC name is 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
• PubChem CID: 171080471
• Molecular Formula: C58H120N4O4S
• Molecular Weight: 969.69 g/mol
• Exact Mass: 968.90
• IUPAC Name: 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
• SMILES: CCCCCCCCCCC(O)CN(CCSCCN1CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)CC(O)CCCCCCCCCC
• InChI: InChI=1S/C58H120N4O4S/c1-5-9-13-17-21-25-29-33-37-55(63)51-61(52-56(64)38-34-30-26-22-18-14-10-6-2)46-45-59-41-43-60(44-42-59)47-49-67-50-48-62(53-57(65)39-35-31-27-23-19-15-11-7-3)54-58(66)40-36-32-28-24-20-16-12-8-4/h55-58,63-66H,5-54H2,1-4H3
• InChIKey: BVMUOENENTURMK-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 93.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.69
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol?

The IUPAC name of 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol (CID 171080471) is 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol.

What is the SMILES notation for 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol?

The canonical SMILES for 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol is CCCCCCCCCCC(O)CN(CCSCCN1CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)CC(O)CCCCCCCCCC.

What is the InChIKey of 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol?

The InChIKey is BVMUOENENTURMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H120N4O4S/c1-5-9-13-17-21-25-29-33-37-55(63)51-61(52-56(64)38-34-30-26-22-18-14-10-6-2)46-45-59-41-43-60(44-42-59)47-49-67-50-48-62(53-57(65)39-35-31-27-23-19-15-11-7-3)54-58(66)40-36-32-28-24-20-16-12-8-4/h55-58,63-66H,5-54H2,1-4H3.

What are the key properties of 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol?

1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol has a molecular weight of 969.69 g/mol, XLogP of 13.51, 53 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol is sourced from PubChem (CID 171080471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).