nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C47H93N3O5 — CID 146475435

IUPACnonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)NCCN(C)C
InChIInChI=1S/C47H93N3O5/c1-6-9-12-15-18-27-34-43-54-45(51)37-30-23-19-25-32-40-50(47(53)48-39-42-49(4)5)41-33-26-20-24-31-38-46(52)55-44(35-28-21-16-13-10-7-2)36-29-22-17-14-11-8-3/h44H,6-43H2,1-5H3,(H,48,53)
InChIKeyOWXXJUCSHWEIGU-UHFFFAOYSA-N
MW780.28 g/mol
LogP12.95
Rot. Bonds42

About nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 146475435) has the molecular formula C47H93N3O5 and a molecular weight of 780.28 g/mol. Its IUPAC name is nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID146475435
Molecular FormulaC47H93N3O5
Molecular Weight780.28 g/mol
Exact Mass779.71
IUPAC Namenonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)NCCN(C)C
InChIInChI=1S/C47H93N3O5/c1-6-9-12-15-18-27-34-43-54-45(51)37-30-23-19-25-32-40-50(47(53)48-39-42-49(4)5)41-33-26-20-24-31-38-46(52)55-44(35-28-21-16-13-10-7-2)36-29-22-17-14-11-8-3/h44H,6-43H2,1-5H3,(H,48,53)
InChIKeyOWXXJUCSHWEIGU-UHFFFAOYSA-N
XLogP12.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.28
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475436
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
nonyl 8-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376669
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
nonyl 8-[3-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 167389145
4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
CID 176786145
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 146475435) is nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)NCCN(C)C.
What is the InChIKey of nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is OWXXJUCSHWEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93N3O5/c1-6-9-12-15-18-27-34-43-54-45(51)37-30-23-19-25-32-40-50(47(53)48-39-42-49(4)5)41-33-26-20-24-31-38-46(52)55-44(35-28-21-16-13-10-7-2)36-29-22-17-14-11-8-3/h44H,6-43H2,1-5H3,(H,48,53).
What are the key properties of nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 780.28 g/mol, XLogP of 12.95, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 146475435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).