heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate

C47H93NO3 — CID 170227426

IUPACheptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCOC
InChIInChI=1S/C47H93NO3/c1-5-8-11-14-20-27-34-44-43-45(44)35-28-21-17-18-25-32-39-48(41-42-50-4)40-33-26-19-24-31-38-47(49)51-46(36-29-22-15-12-9-6-2)37-30-23-16-13-10-7-3/h44-46H,5-43H2,1-4H3
InChIKeyJYFFWLKJFNLLMP-UHFFFAOYSA-N
MW720.26 g/mol
LogP14.81
Rot. Bonds42

About heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate

heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate (PubChem CID 170227426) has the molecular formula C47H93NO3 and a molecular weight of 720.26 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
PubChem CID170227426
Molecular FormulaC47H93NO3
Molecular Weight720.26 g/mol
Exact Mass719.72
IUPAC Nameheptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCOC
InChIInChI=1S/C47H93NO3/c1-5-8-11-14-20-27-34-44-43-45(44)35-28-21-17-18-25-32-39-48(41-42-50-4)40-33-26-19-24-31-38-47(49)51-46(36-29-22-15-12-9-6-2)37-30-23-16-13-10-7-3/h44-46H,5-43H2,1-4H3
InChIKeyJYFFWLKJFNLLMP-UHFFFAOYSA-N
XLogP14.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.26
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate with MolForge

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Related Compounds

methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
nonyl 8-[[8-[1-(2-butylcyclopropyl)-5-(2-propylcyclopropyl)pentan-3-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155239407
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
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate (CID 170227426) is heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCCC1CC1CCCCCCCC)CCOC.
What is the InChIKey of heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate?
The InChIKey is JYFFWLKJFNLLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO3/c1-5-8-11-14-20-27-34-44-43-45(44)35-28-21-17-18-25-32-39-48(41-42-50-4)40-33-26-19-24-31-38-47(49)51-46(36-29-22-15-12-9-6-2)37-30-23-16-13-10-7-3/h44-46H,5-43H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate?
heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate has a molecular weight of 720.26 g/mol, XLogP of 14.81, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate is sourced from PubChem (CID 170227426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).