3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione

C60H120N4O6 — CID 71555845

IUPAC3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione
SMILESCCCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCC
InChIInChI=1S/C60H120N4O6/c1-5-9-13-17-21-25-29-33-41-53(65)49-63(50-54(66)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(69)62-58(60(70)61-57)46-38-40-48-64(51-55(67)43-35-31-27-23-19-15-11-7-3)52-56(68)44-36-32-28-24-20-16-12-8-4/h53-58,65-68H,5-52H2,1-4H3,(H,61,70)(H,62,69)
InChIKeyZISVTYVLWSZJAL-UHFFFAOYSA-N
MW993.64 g/mol
LogP13.48
Rot. Bonds54

About 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione

3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione (PubChem CID 71555845) has the molecular formula C60H120N4O6 and a molecular weight of 993.64 g/mol. Its IUPAC name is 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione
PubChem CID71555845
Molecular FormulaC60H120N4O6
Molecular Weight993.64 g/mol
Exact Mass992.92
IUPAC Name3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione
SMILESCCCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCC
InChIInChI=1S/C60H120N4O6/c1-5-9-13-17-21-25-29-33-41-53(65)49-63(50-54(66)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(69)62-58(60(70)61-57)46-38-40-48-64(51-55(67)43-35-31-27-23-19-15-11-7-3)52-56(68)44-36-32-28-24-20-16-12-8-4/h53-58,65-68H,5-52H2,1-4H3,(H,61,70)(H,62,69)
InChIKeyZISVTYVLWSZJAL-UHFFFAOYSA-N
XLogP13.48
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.64
LogP ≤ 513.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione?
The IUPAC name of 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione (CID 71555845) is 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione is CCCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCC.
What is the InChIKey of 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione?
The InChIKey is ZISVTYVLWSZJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H120N4O6/c1-5-9-13-17-21-25-29-33-41-53(65)49-63(50-54(66)42-34-30-26-22-18-14-10-6-2)47-39-37-45-57-59(69)62-58(60(70)61-57)46-38-40-48-64(51-55(67)43-35-31-27-23-19-15-11-7-3)52-56(68)44-36-32-28-24-20-16-12-8-4/h53-58,65-68H,5-52H2,1-4H3,(H,61,70)(H,62,69).
What are the key properties of 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione?
3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione has a molecular weight of 993.64 g/mol, XLogP of 13.48, 54 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-[bis(2-hydroxydodecyl)amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 71555845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).