3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate

C45H89N3O4 — CID 164814116

IUPAC3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCN(CCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1CCN(C)CC1
InChIInChI=1S/C45H89N3O4/c1-6-10-14-18-20-24-30-42(28-22-16-12-8-3)44(49)51-40-26-32-47(38-39-48-36-34-46(5)35-37-48)33-27-41-52-45(50)43(29-23-17-13-9-4)31-25-21-19-15-11-7-2/h42-43H,6-41H2,1-5H3
InChIKeyBADHKECRANNGMC-UHFFFAOYSA-N
MW736.22 g/mol
LogP11.08
Rot. Bonds37

About 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate

3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate (PubChem CID 164814116) has the molecular formula C45H89N3O4 and a molecular weight of 736.22 g/mol. Its IUPAC name is 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate.

Molecular Properties

Compound Name3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate
PubChem CID164814116
Molecular FormulaC45H89N3O4
Molecular Weight736.22 g/mol
Exact Mass735.69
IUPAC Name3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCN(CCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1CCN(C)CC1
InChIInChI=1S/C45H89N3O4/c1-6-10-14-18-20-24-30-42(28-22-16-12-8-3)44(49)51-40-26-32-47(38-39-48-36-34-46(5)35-37-48)33-27-41-52-45(50)43(29-23-17-13-9-4)31-25-21-19-15-11-7-2/h42-43H,6-41H2,1-5H3
InChIKeyBADHKECRANNGMC-UHFFFAOYSA-N
XLogP11.08
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.22
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 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
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate
CID 171658698
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
4-[3-[1-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]-2,3,6,7-tetrahydroazepin-4-yl]propyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 170179848
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate?
The IUPAC name of 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate (CID 164814116) is 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate.
What is the SMILES notation for 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate?
The canonical SMILES for 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCN(CCCOC(=O)C(CCCCCC)CCCCCCCC)CCN1CCN(C)CC1.
What is the InChIKey of 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate?
The InChIKey is BADHKECRANNGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N3O4/c1-6-10-14-18-20-24-30-42(28-22-16-12-8-3)44(49)51-40-26-32-47(38-39-48-36-34-46(5)35-37-48)33-27-41-52-45(50)43(29-23-17-13-9-4)31-25-21-19-15-11-7-2/h42-43H,6-41H2,1-5H3.
What are the key properties of 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate?
3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate has a molecular weight of 736.22 g/mol, XLogP of 11.08, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate is sourced from PubChem (CID 164814116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).