ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate

C61H118N2O8 — CID 176847473

IUPACditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CCC(=O)OC(CCC)CCC
InChIInChI=1S/C61H118N2O8/c1-9-15-19-31-42-55(43-32-20-16-10-2)69-58(64)48-37-29-25-23-27-35-46-57(71-61(67)63(52-39-51-62(7)8)53-50-60(66)68-54(40-13-5)41-14-6)47-36-28-24-26-30-38-49-59(65)70-56(44-33-21-17-11-3)45-34-22-18-12-4/h54-57H,9-53H2,1-8H3
InChIKeyJPGXNXZOGVSXEY-UHFFFAOYSA-N
MW1007.62 g/mol
LogP17.59
Rot. Bonds53

About ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate

ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate (PubChem CID 176847473) has the molecular formula C61H118N2O8 and a molecular weight of 1007.62 g/mol. Its IUPAC name is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
PubChem CID176847473
Molecular FormulaC61H118N2O8
Molecular Weight1007.62 g/mol
Exact Mass1006.89
IUPAC Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CCC(=O)OC(CCC)CCC
InChIInChI=1S/C61H118N2O8/c1-9-15-19-31-42-55(43-32-20-16-10-2)69-58(64)48-37-29-25-23-27-35-46-57(71-61(67)63(52-39-51-62(7)8)53-50-60(66)68-54(40-13-5)41-14-6)47-36-28-24-26-30-38-49-59(65)70-56(44-33-21-17-11-3)45-34-22-18-12-4/h54-57H,9-53H2,1-8H3
InChIKeyJPGXNXZOGVSXEY-UHFFFAOYSA-N
XLogP17.59
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds53
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.62
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
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-(6-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847459
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(5-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847275
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(7-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847272
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847394
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348
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-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate (CID 176847473) is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CCC(=O)OC(CCC)CCC.
What is the InChIKey of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate?
The InChIKey is JPGXNXZOGVSXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H118N2O8/c1-9-15-19-31-42-55(43-32-20-16-10-2)69-58(64)48-37-29-25-23-27-35-46-57(71-61(67)63(52-39-51-62(7)8)53-50-60(66)68-54(40-13-5)41-14-6)47-36-28-24-26-30-38-49-59(65)70-56(44-33-21-17-11-3)45-34-22-18-12-4/h54-57H,9-53H2,1-8H3.
What are the key properties of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate has a molecular weight of 1007.62 g/mol, XLogP of 17.59, 53 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).