6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate

C38H71N3O4 — CID 165381343

IUPAC6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCCCCCCN(CCCCCCOC(=O)CCC(CC)CCCC)CCCn1ccnc1
InChIInChI=1S/C38H71N3O4/c1-5-9-20-35(7-3)22-24-37(42)44-32-17-13-11-15-27-40(29-19-30-41-31-26-39-34-41)28-16-12-14-18-33-45-38(43)25-23-36(8-4)21-10-6-2/h26,31,34-36H,5-25,27-30,32-33H2,1-4H3
InChIKeyYCFQOBWCSOEQFE-UHFFFAOYSA-N
MW634.00 g/mol
LogP9.78
Rot. Bonds32

About 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate

6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate (PubChem CID 165381343) has the molecular formula C38H71N3O4 and a molecular weight of 634.00 g/mol. Its IUPAC name is 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate.

Molecular Properties

Compound Name6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
PubChem CID165381343
Molecular FormulaC38H71N3O4
Molecular Weight634.00 g/mol
Exact Mass633.54
IUPAC Name6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCCCCCCN(CCCCCCOC(=O)CCC(CC)CCCC)CCCn1ccnc1
InChIInChI=1S/C38H71N3O4/c1-5-9-20-35(7-3)22-24-37(42)44-32-17-13-11-15-27-40(29-19-30-41-31-26-39-34-41)28-16-12-14-18-33-45-38(43)25-23-36(8-4)21-10-6-2/h26,31,34-36H,5-25,27-30,32-33H2,1-4H3
InChIKeyYCFQOBWCSOEQFE-UHFFFAOYSA-N
XLogP9.78
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.00
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate with MolForge

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Related Compounds

ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
2-(2-butyloctoxycarbonyloxy)ethyl 3-[[3-[2-(2-butyloctoxycarbonyloxy)ethoxy]-3-oxopropyl]-(3-imidazol-1-ylpropyl)amino]propanoate
CID 176660853
2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
CID 171658814
2-ethylhexyl 3-imidazol-1-ylpropanoate
CID 58526064
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
CID 165381374
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
3-hexylnonyl 8-[3-imidazol-1-ylpropyl-[8-[2-(3-pentacyclo[4.2.0.01,7.02,5.03,8]octanyl)acetyl]oxyoctyl]amino]octanoate
CID 178033152
6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
CID 165381299
6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
CID 176870450

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate?
The IUPAC name of 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate (CID 165381343) is 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate.
What is the SMILES notation for 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate?
The canonical SMILES for 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate is CCCCC(CC)CCC(=O)OCCCCCCN(CCCCCCOC(=O)CCC(CC)CCCC)CCCn1ccnc1.
What is the InChIKey of 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate?
The InChIKey is YCFQOBWCSOEQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71N3O4/c1-5-9-20-35(7-3)22-24-37(42)44-32-17-13-11-15-27-40(29-19-30-41-31-26-39-34-41)28-16-12-14-18-33-45-38(43)25-23-36(8-4)21-10-6-2/h26,31,34-36H,5-25,27-30,32-33H2,1-4H3.
What are the key properties of 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate?
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate has a molecular weight of 634.00 g/mol, XLogP of 9.78, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate is sourced from PubChem (CID 165381343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).