ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate

C57H112N2O6 — CID 176847337

IUPACditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCCCC)CCCN(C)C
InChIInChI=1S/C57H112N2O6/c1-8-13-18-31-41-52(42-32-19-14-9-2)63-55(60)47-37-29-25-23-27-35-45-54(65-57(62)59(50-39-22-17-12-5)51-40-49-58(6)7)46-36-28-24-26-30-38-48-56(61)64-53(43-33-20-15-10-3)44-34-21-16-11-4/h52-54H,8-51H2,1-7H3
InChIKeyAIFMCGJLELQOOU-UHFFFAOYSA-N
MW921.53 g/mol
LogP17.27
Rot. Bonds50

About ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate

ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate (PubChem CID 176847337) has the molecular formula C57H112N2O6 and a molecular weight of 921.53 g/mol. Its IUPAC name is ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
PubChem CID176847337
Molecular FormulaC57H112N2O6
Molecular Weight921.53 g/mol
Exact Mass920.85
IUPAC Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCCCC)CCCN(C)C
InChIInChI=1S/C57H112N2O6/c1-8-13-18-31-41-52(42-32-19-14-9-2)63-55(60)47-37-29-25-23-27-35-45-54(65-57(62)59(50-39-22-17-12-5)51-40-49-58(6)7)46-36-28-24-26-30-38-48-56(61)64-53(43-33-20-15-10-3)44-34-21-16-11-4/h52-54H,8-51H2,1-7H3
InChIKeyAIFMCGJLELQOOU-UHFFFAOYSA-N
XLogP17.27
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.53
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847473
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(5-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847275
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847459
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847394
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(7-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847272
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-3-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847360
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate
CID 176847334
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847281
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate
CID 176847266

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate (CID 176847337) is ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCCCC)CCCN(C)C.
What is the InChIKey of ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate?
The InChIKey is AIFMCGJLELQOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H112N2O6/c1-8-13-18-31-41-52(42-32-19-14-9-2)63-55(60)47-37-29-25-23-27-35-45-54(65-57(62)59(50-39-22-17-12-5)51-40-49-58(6)7)46-36-28-24-26-30-38-48-56(61)64-53(43-33-20-15-10-3)44-34-21-16-11-4/h52-54H,8-51H2,1-7H3.
What are the key properties of ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate has a molecular weight of 921.53 g/mol, XLogP of 17.27, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).