6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate

C48H94N2O4 — CID 175667480

IUPAC6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN1CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C48H94N2O4/c1-5-9-13-17-19-27-35-45(33-25-15-11-7-3)47(51)53-43-31-23-21-29-37-49-39-41-50(42-40-49)38-30-22-24-32-44-54-48(52)46(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h45-46H,5-44H2,1-4H3
InChIKeyKGIUXRFGRZABFM-UHFFFAOYSA-N
MW763.29 g/mol
LogP13.49
Rot. Bonds40

About 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate

6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate (PubChem CID 175667480) has the molecular formula C48H94N2O4 and a molecular weight of 763.29 g/mol. Its IUPAC name is 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
PubChem CID175667480
Molecular FormulaC48H94N2O4
Molecular Weight763.29 g/mol
Exact Mass762.72
IUPAC Name6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN1CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1
InChIInChI=1S/C48H94N2O4/c1-5-9-13-17-19-27-35-45(33-25-15-11-7-3)47(51)53-43-31-23-21-29-37-49-39-41-50(42-40-49)38-30-22-24-32-44-54-48(52)46(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h45-46H,5-44H2,1-4H3
InChIKeyKGIUXRFGRZABFM-UHFFFAOYSA-N
XLogP13.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.29
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate with MolForge

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Related Compounds

4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
CID 176836303
4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 176836294
decyl 2-hexyltetradecanoate
CID 57466026
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
octyl 2-butyldocosanoate
CID 174740469
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate (CID 175667480) is 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN1CCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC1.
What is the InChIKey of 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate?
The InChIKey is KGIUXRFGRZABFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N2O4/c1-5-9-13-17-19-27-35-45(33-25-15-11-7-3)47(51)53-43-31-23-21-29-37-49-39-41-50(42-40-49)38-30-22-24-32-44-54-48(52)46(34-26-16-12-8-4)36-28-20-18-14-10-6-2/h45-46H,5-44H2,1-4H3.
What are the key properties of 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate?
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate has a molecular weight of 763.29 g/mol, XLogP of 13.49, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate is sourced from PubChem (CID 175667480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).