tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate

C42H87N3O2 — CID 170759413

IUPACtetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCC)CCNCCN
InChIInChI=1S/C42H87N3O2/c1-4-7-10-13-14-15-16-17-18-19-20-21-25-30-38-45(40-37-44-36-35-43)39-31-26-22-24-29-34-42(46)47-41(32-27-12-9-6-3)33-28-23-11-8-5-2/h41,44H,4-40,43H2,1-3H3
InChIKeyFSAOMHPLNJJLBN-UHFFFAOYSA-N
MW666.18 g/mol
LogP11.90
Rot. Bonds40

About tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate

tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate (PubChem CID 170759413) has the molecular formula C42H87N3O2 and a molecular weight of 666.18 g/mol. Its IUPAC name is tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate.

Molecular Properties

Compound Nametetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
PubChem CID170759413
Molecular FormulaC42H87N3O2
Molecular Weight666.18 g/mol
Exact Mass665.68
IUPAC Nametetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCC)CCNCCN
InChIInChI=1S/C42H87N3O2/c1-4-7-10-13-14-15-16-17-18-19-20-21-25-30-38-45(40-37-44-36-35-43)39-31-26-22-24-29-34-42(46)47-41(32-27-12-9-6-3)33-28-23-11-8-5-2/h41,44H,4-40,43H2,1-3H3
InChIKeyFSAOMHPLNJJLBN-UHFFFAOYSA-N
XLogP11.90
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.18
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 130238352
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
2-methylnonyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329776

Frequently Asked Questions

What is the IUPAC name of tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate?
The IUPAC name of tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate (CID 170759413) is tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate.
What is the SMILES notation for tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate?
The canonical SMILES for tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate is CCCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCC)CCNCCN.
What is the InChIKey of tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate?
The InChIKey is FSAOMHPLNJJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87N3O2/c1-4-7-10-13-14-15-16-17-18-19-20-21-25-30-38-45(40-37-44-36-35-43)39-31-26-22-24-29-34-42(46)47-41(32-27-12-9-6-3)33-28-23-11-8-5-2/h41,44H,4-40,43H2,1-3H3.
What are the key properties of tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate?
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate has a molecular weight of 666.18 g/mol, XLogP of 11.90, 40 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate is sourced from PubChem (CID 170759413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).