ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate

C58H114N2O7 — CID 176847334

IUPACditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCC(O)CCC)CCCN(C)C
InChIInChI=1S/C58H114N2O7/c1-8-13-17-29-41-53(42-30-18-14-9-2)65-56(62)47-35-27-23-21-25-33-45-55(67-58(64)60(51-38-49-59(6)7)50-37-40-52(61)39-12-5)46-34-26-22-24-28-36-48-57(63)66-54(43-31-19-15-10-3)44-32-20-16-11-4/h52-55,61H,8-51H2,1-7H3
InChIKeyXKRPIDJBFUDRBM-UHFFFAOYSA-N
MW951.56 g/mol
LogP16.63
Rot. Bonds51

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

ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate (PubChem CID 176847334) has the molecular formula C58H114N2O7 and a molecular weight of 951.56 g/mol. Its IUPAC name is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate
PubChem CID176847334
Molecular FormulaC58H114N2O7
Molecular Weight951.56 g/mol
Exact Mass950.86
IUPAC Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCC(O)CCC)CCCN(C)C
InChIInChI=1S/C58H114N2O7/c1-8-13-17-29-41-53(42-30-18-14-9-2)65-56(62)47-35-27-23-21-25-33-45-55(67-58(64)60(51-38-49-59(6)7)50-37-40-52(61)39-12-5)46-34-26-22-24-28-36-48-57(63)66-54(43-31-19-15-10-3)44-32-20-16-11-4/h52-55,61H,8-51H2,1-7H3
InChIKeyXKRPIDJBFUDRBM-UHFFFAOYSA-N
XLogP16.63
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.56
LogP ≤ 516.63
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-(6-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847459
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-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847281
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-[3-(dimethylamino)propyl-(3-heptan-3-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847360
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847394
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
[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
CID 142378810

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate (CID 176847334) is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCC(O)CCC)CCCN(C)C.
What is the InChIKey of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate?
The InChIKey is XKRPIDJBFUDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114N2O7/c1-8-13-17-29-41-53(42-30-18-14-9-2)65-56(62)47-35-27-23-21-25-33-45-55(67-58(64)60(51-38-49-59(6)7)50-37-40-52(61)39-12-5)46-34-26-22-24-28-36-48-57(63)66-54(43-31-19-15-10-3)44-32-20-16-11-4/h52-55,61H,8-51H2,1-7H3.
What are the key properties of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate has a molecular weight of 951.56 g/mol, XLogP of 16.63, 51 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-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).