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

C96H182N6O8 — CID 167712122

IUPAC7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCn1ccnc1.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCn1ccnc1
InChIInChI=1S/2C48H91N3O4/c2*1-4-7-10-13-16-24-31-43-54-47(52)36-28-21-17-22-29-38-50(40-33-41-51-42-37-49-45-51)39-30-23-18-25-32-44-55-48(53)46(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h2*37,42,45-46H,4-36,38-41,43-44H2,1-3H3
InChIKeyZZPPVNAUGDDXTJ-UHFFFAOYSA-N
MW1548.55 g/mol
LogP27.64
Rot. Bonds86

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

7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate (PubChem CID 167712122) has the molecular formula C96H182N6O8 and a molecular weight of 1548.55 g/mol. Its IUPAC name is 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate.

Molecular Properties

Compound Name7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
PubChem CID167712122
Molecular FormulaC96H182N6O8
Molecular Weight1548.55 g/mol
Exact Mass1547.40
IUPAC Name7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCn1ccnc1.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCn1ccnc1
InChIInChI=1S/2C48H91N3O4/c2*1-4-7-10-13-16-24-31-43-54-47(52)36-28-21-17-22-29-38-50(40-33-41-51-42-37-49-45-51)39-30-23-18-25-32-44-55-48(53)46(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h2*37,42,45-46H,4-36,38-41,43-44H2,1-3H3
InChIKeyZZPPVNAUGDDXTJ-UHFFFAOYSA-N
XLogP27.64
TPSA147.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds86
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.55
LogP ≤ 527.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
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
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497

Frequently Asked Questions

What is the IUPAC name of 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate?
The IUPAC name of 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate (CID 167712122) is 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate.
What is the SMILES notation for 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate?
The canonical SMILES for 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCn1ccnc1.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)CCCn1ccnc1.
What is the InChIKey of 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate?
The InChIKey is ZZPPVNAUGDDXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H91N3O4/c2*1-4-7-10-13-16-24-31-43-54-47(52)36-28-21-17-22-29-38-50(40-33-41-51-42-37-49-45-51)39-30-23-18-25-32-44-55-48(53)46(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h2*37,42,45-46H,4-36,38-41,43-44H2,1-3H3.
What are the key properties of 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate?
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate has a molecular weight of 1548.55 g/mol, XLogP of 27.64, 86 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate is sourced from PubChem (CID 167712122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).