7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate

C46H87N3O4 — CID 169079667

IUPAC7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCCCCCCC(=O)OCCCCCCC)CCCn1ccnc1
InChIInChI=1S/C46H87N3O4/c1-4-7-10-13-17-24-32-44(33-25-18-14-11-8-5-2)46(51)53-42-30-23-16-21-28-37-48(38-31-39-49-40-35-47-43-49)36-27-20-15-19-26-34-45(50)52-41-29-22-12-9-6-3/h35,40,43-44H,4-34,36-39,41-42H2,1-3H3
InChIKeyQMTYWDLHZRVRFX-UHFFFAOYSA-N
MW746.22 g/mol
LogP13.04
Rot. Bonds41

About 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate

7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate (PubChem CID 169079667) has the molecular formula C46H87N3O4 and a molecular weight of 746.22 g/mol. Its IUPAC name is 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate.

Molecular Properties

Compound Name7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
PubChem CID169079667
Molecular FormulaC46H87N3O4
Molecular Weight746.22 g/mol
Exact Mass745.67
IUPAC Name7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCCCCCCC(=O)OCCCCCCC)CCCn1ccnc1
InChIInChI=1S/C46H87N3O4/c1-4-7-10-13-17-24-32-44(33-25-18-14-11-8-5-2)46(51)53-42-30-23-16-21-28-37-48(38-31-39-49-40-35-47-43-49)36-27-20-15-19-26-34-45(50)52-41-29-22-12-9-6-3/h35,40,43-44H,4-34,36-39,41-42H2,1-3H3
InChIKeyQMTYWDLHZRVRFX-UHFFFAOYSA-N
XLogP13.04
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.22
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
CID 176870450
[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870362
[(5S)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870374
[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870495
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497

Frequently Asked Questions

What is the IUPAC name of 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate?
The IUPAC name of 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate (CID 169079667) is 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate.
What is the SMILES notation for 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate?
The canonical SMILES for 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)OCCCCCCCN(CCCCCCCC(=O)OCCCCCCC)CCCn1ccnc1.
What is the InChIKey of 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate?
The InChIKey is QMTYWDLHZRVRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87N3O4/c1-4-7-10-13-17-24-32-44(33-25-18-14-11-8-5-2)46(51)53-42-30-23-16-21-28-37-48(38-31-39-49-40-35-47-43-49)36-27-20-15-19-26-34-45(50)52-41-29-22-12-9-6-3/h35,40,43-44H,4-34,36-39,41-42H2,1-3H3.
What are the key properties of 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate?
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate has a molecular weight of 746.22 g/mol, XLogP of 13.04, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate is sourced from PubChem (CID 169079667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).