5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate

C43H85NO5 — CID 170383491

IUPAC5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCN(CC)CCCCCCOC(=O)OCCCCCCCCC
InChIInChI=1S/C43H85NO5/c1-5-9-12-15-18-19-22-28-35-41(34-27-21-17-14-11-7-3)42(45)47-38-33-26-30-37-44(8-4)36-29-23-25-32-40-49-43(46)48-39-31-24-20-16-13-10-6-2/h41H,5-40H2,1-4H3
InChIKeyXQICHUQUGAHBCS-UHFFFAOYSA-N
MW696.15 g/mol
LogP13.38
Rot. Bonds39

About 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate

5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate (PubChem CID 170383491) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate.

Molecular Properties

Compound Name5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
PubChem CID170383491
Molecular FormulaC43H85NO5
Molecular Weight696.15 g/mol
Exact Mass695.64
IUPAC Name5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCN(CC)CCCCCCOC(=O)OCCCCCCCCC
InChIInChI=1S/C43H85NO5/c1-5-9-12-15-18-19-22-28-35-41(34-27-21-17-14-11-7-3)42(45)47-38-33-26-30-37-44(8-4)36-29-23-25-32-40-49-43(46)48-39-31-24-20-16-13-10-6-2/h41H,5-40H2,1-4H3
InChIKeyXQICHUQUGAHBCS-UHFFFAOYSA-N
XLogP13.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
CID 163299451
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
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate?
The IUPAC name of 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate (CID 170383491) is 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate.
What is the SMILES notation for 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate?
The canonical SMILES for 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate is CCCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCN(CC)CCCCCCOC(=O)OCCCCCCCCC.
What is the InChIKey of 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate?
The InChIKey is XQICHUQUGAHBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-5-9-12-15-18-19-22-28-35-41(34-27-21-17-14-11-7-3)42(45)47-38-33-26-30-37-44(8-4)36-29-23-25-32-40-49-43(46)48-39-31-24-20-16-13-10-6-2/h41H,5-40H2,1-4H3.
What are the key properties of 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate?
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate has a molecular weight of 696.15 g/mol, XLogP of 13.38, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate is sourced from PubChem (CID 170383491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).