ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate

C60H116N2O8 — CID 176847483

IUPACditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCOC(=O)CCN(CCCN(C)C)C(=O)OC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C60H116N2O8/c1-8-13-18-31-41-54(42-32-19-14-9-2)68-58(64)47-37-29-25-23-27-35-45-56(70-60(66)62(51-40-50-61(6)7)52-49-57(63)67-53-39-22-17-12-5)46-36-28-24-26-30-38-48-59(65)69-55(43-33-20-15-10-3)44-34-21-16-11-4/h54-56H,8-53H2,1-7H3
InChIKeyIYRLDXUCOHUZOX-UHFFFAOYSA-N
MW993.59 g/mol
LogP17.21
Rot. Bonds53

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

ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate (PubChem CID 176847483) has the molecular formula C60H116N2O8 and a molecular weight of 993.59 g/mol. Its IUPAC name is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
PubChem CID176847483
Molecular FormulaC60H116N2O8
Molecular Weight993.59 g/mol
Exact Mass992.87
IUPAC Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCOC(=O)CCN(CCCN(C)C)C(=O)OC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C60H116N2O8/c1-8-13-18-31-41-54(42-32-19-14-9-2)68-58(64)47-37-29-25-23-27-35-45-56(70-60(66)62(51-40-50-61(6)7)52-49-57(63)67-53-39-22-17-12-5)46-36-28-24-26-30-38-48-59(65)69-55(43-33-20-15-10-3)44-34-21-16-11-4/h54-56H,8-53H2,1-7H3
InChIKeyIYRLDXUCOHUZOX-UHFFFAOYSA-N
XLogP17.21
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds53
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.59
LogP ≤ 517.21
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-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847473
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847394
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-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate
CID 176847326
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(5-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847275
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
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-(7-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847272

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate (CID 176847483) is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate is CCCCCCOC(=O)CCN(CCCN(C)C)C(=O)OC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate?
The InChIKey is IYRLDXUCOHUZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116N2O8/c1-8-13-18-31-41-54(42-32-19-14-9-2)68-58(64)47-37-29-25-23-27-35-45-56(70-60(66)62(51-40-50-61(6)7)52-49-57(63)67-53-39-22-17-12-5)46-36-28-24-26-30-38-48-59(65)69-55(43-33-20-15-10-3)44-34-21-16-11-4/h54-56H,8-53H2,1-7H3.
What are the key properties of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate has a molecular weight of 993.59 g/mol, XLogP of 17.21, 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-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).