4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate

C40H81N3O3 — CID 137362794

IUPAC4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)NCCCCOC(=O)CCCC
InChIInChI=1S/C40H81N3O3/c1-5-9-13-16-19-22-26-32-42(33-27-23-20-17-14-10-6-2)35-36-43(34-28-24-21-18-15-11-7-3)38-39(44)41-31-25-29-37-46-40(45)30-12-8-4/h5-38H2,1-4H3,(H,41,44)
InChIKeyGHERBPUZWYHHBO-UHFFFAOYSA-N
MW652.11 g/mol
LogP10.47
Rot. Bonds37

About 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate

4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate (PubChem CID 137362794) has the molecular formula C40H81N3O3 and a molecular weight of 652.11 g/mol. Its IUPAC name is 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate.

Molecular Properties

Compound Name4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate
PubChem CID137362794
Molecular FormulaC40H81N3O3
Molecular Weight652.11 g/mol
Exact Mass651.63
IUPAC Name4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)NCCCCOC(=O)CCCC
InChIInChI=1S/C40H81N3O3/c1-5-9-13-16-19-22-26-32-42(33-27-23-20-17-14-10-6-2)35-36-43(34-28-24-21-18-15-11-7-3)38-39(44)41-31-25-29-37-46-40(45)30-12-8-4/h5-38H2,1-4H3,(H,41,44)
InChIKeyGHERBPUZWYHHBO-UHFFFAOYSA-N
XLogP10.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.11
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate
CID 160696584
undecyl 3-[2-[3-[2-[[3-[2-[[2-(dodecylamino)-2-oxoethyl]-(2-hydroxytetradecyl)amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]ethyl-tetradecylamino]propanoate
CID 168851315
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
CID 166798426
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate
CID 176630370

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate?
The IUPAC name of 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate (CID 137362794) is 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate.
What is the SMILES notation for 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate?
The canonical SMILES for 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate is CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)NCCCCOC(=O)CCCC.
What is the InChIKey of 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate?
The InChIKey is GHERBPUZWYHHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81N3O3/c1-5-9-13-16-19-22-26-32-42(33-27-23-20-17-14-10-6-2)35-36-43(34-28-24-21-18-15-11-7-3)38-39(44)41-31-25-29-37-46-40(45)30-12-8-4/h5-38H2,1-4H3,(H,41,44).
What are the key properties of 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate?
4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate has a molecular weight of 652.11 g/mol, XLogP of 10.47, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate is sourced from PubChem (CID 137362794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).