nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C49H97N3O5 — CID 146475436

IUPACnonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)NCCCCN(C)C
InChIInChI=1S/C49H97N3O5/c1-6-9-12-15-18-27-36-45-56-47(53)39-30-23-19-25-33-43-52(49(55)50-41-32-35-42-51(4)5)44-34-26-20-24-31-40-48(54)57-46(37-28-21-16-13-10-7-2)38-29-22-17-14-11-8-3/h46H,6-45H2,1-5H3,(H,50,55)
InChIKeyVDKYVXGYDCUVRG-UHFFFAOYSA-N
MW808.33 g/mol
LogP13.73
Rot. Bonds44

About nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 146475436) has the molecular formula C49H97N3O5 and a molecular weight of 808.33 g/mol. Its IUPAC name is nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID146475436
Molecular FormulaC49H97N3O5
Molecular Weight808.33 g/mol
Exact Mass807.74
IUPAC Namenonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)NCCCCN(C)C
InChIInChI=1S/C49H97N3O5/c1-6-9-12-15-18-27-36-45-56-47(53)39-30-23-19-25-33-43-52(49(55)50-41-32-35-42-51(4)5)44-34-26-20-24-31-40-48(54)57-46(37-28-21-16-13-10-7-2)38-29-22-17-14-11-8-3/h46H,6-45H2,1-5H3,(H,50,55)
InChIKeyVDKYVXGYDCUVRG-UHFFFAOYSA-N
XLogP13.73
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.33
LogP ≤ 513.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475435
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 146475436) is nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)NCCCCN(C)C.
What is the InChIKey of nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is VDKYVXGYDCUVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97N3O5/c1-6-9-12-15-18-27-36-45-56-47(53)39-30-23-19-25-33-43-52(49(55)50-41-32-35-42-51(4)5)44-34-26-20-24-31-40-48(54)57-46(37-28-21-16-13-10-7-2)38-29-22-17-14-11-8-3/h46H,6-45H2,1-5H3,(H,50,55).
What are the key properties of nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 808.33 g/mol, XLogP of 13.73, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 146475436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).