ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate

C60H118N2O7 — CID 176847281

IUPACditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCCC(O)CN(CCCN(C)C)C(=O)OC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C60H118N2O7/c1-8-13-18-27-32-42-54(63)53-62(52-41-51-61(6)7)60(66)69-57(47-37-28-23-25-30-39-49-58(64)67-55(43-33-19-14-9-2)44-34-20-15-10-3)48-38-29-24-26-31-40-50-59(65)68-56(45-35-21-16-11-4)46-36-22-17-12-5/h54-57,63H,8-53H2,1-7H3
InChIKeyASQCYIIZBXNPNS-UHFFFAOYSA-N
MW979.61 g/mol
LogP17.41
Rot. Bonds53

About ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate

ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate (PubChem CID 176847281) has the molecular formula C60H118N2O7 and a molecular weight of 979.61 g/mol. Its IUPAC name is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
PubChem CID176847281
Molecular FormulaC60H118N2O7
Molecular Weight979.61 g/mol
Exact Mass978.89
IUPAC Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCCC(O)CN(CCCN(C)C)C(=O)OC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C60H118N2O7/c1-8-13-18-27-32-42-54(63)53-62(52-41-51-61(6)7)60(66)69-57(47-37-28-23-25-30-39-49-58(64)67-55(43-33-19-14-9-2)44-34-20-15-10-3)48-38-29-24-26-31-40-50-59(65)68-56(45-35-21-16-11-4)46-36-22-17-12-5/h54-57,63H,8-53H2,1-7H3
InChIKeyASQCYIIZBXNPNS-UHFFFAOYSA-N
XLogP17.41
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.61
LogP ≤ 517.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847275
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
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847473
ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847258
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-3-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847360
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-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate (CID 176847281) is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate is CCCCCCCC(O)CN(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-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate?
The InChIKey is ASQCYIIZBXNPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118N2O7/c1-8-13-18-27-32-42-54(63)53-62(52-41-51-61(6)7)60(66)69-57(47-37-28-23-25-30-39-49-58(64)67-55(43-33-19-14-9-2)44-34-20-15-10-3)48-38-29-24-26-31-40-50-59(65)68-56(45-35-21-16-11-4)46-36-22-17-12-5/h54-57,63H,8-53H2,1-7H3.
What are the key properties of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate has a molecular weight of 979.61 g/mol, XLogP of 17.41, 53 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).