1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate

C59H116N2O5 — CID 146326022

IUPAC1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
SMILESCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCCC
InChIInChI=1S/C59H116N2O5/c1-8-13-18-27-38-48-56(47-37-22-17-12-5)66-59(64)51-41-32-26-24-30-34-44-54(61(53-42-52-60(6)7)57(62)49-39-28-19-14-9-2)43-33-29-23-25-31-40-50-58(63)65-55(45-35-20-15-10-3)46-36-21-16-11-4/h54-56H,8-53H2,1-7H3
InChIKeyZBRYIXBAYCZTQM-UHFFFAOYSA-N
MW933.59 g/mol
LogP17.83
Rot. Bonds52

About 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate

1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate (PubChem CID 146326022) has the molecular formula C59H116N2O5 and a molecular weight of 933.59 g/mol. Its IUPAC name is 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate.

Molecular Properties

Compound Name1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
PubChem CID146326022
Molecular FormulaC59H116N2O5
Molecular Weight933.59 g/mol
Exact Mass932.89
IUPAC Name1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
SMILESCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCCC
InChIInChI=1S/C59H116N2O5/c1-8-13-18-27-38-48-56(47-37-22-17-12-5)66-59(64)51-41-32-26-24-30-34-44-54(61(53-42-52-60(6)7)57(62)49-39-28-19-14-9-2)43-33-29-23-25-31-40-50-58(63)65-55(45-35-20-15-10-3)46-36-21-16-11-4/h54-56H,8-53H2,1-7H3
InChIKeyZBRYIXBAYCZTQM-UHFFFAOYSA-N
XLogP17.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.59
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate with MolForge

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Launch Full Analysis

Related Compounds

10-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(10-decan-4-yloxy-10-oxodecanoyl)oxypropyl] decanedioate
CID 170657171
8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate
CID 176802565
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[4-(dimethylamino)butyl]amino]-3-(10-octan-3-yloxy-10-oxodecanoyl)oxypropyl] 10-O-octan-3-yl decanedioate
CID 176802541
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227040
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(4-decoxy-2-hexanoyloxy-4-oxobutanoyl)oxypropyl] 4-O-decyl 2-hexanoyloxybutanedioate
CID 170618838
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973

Frequently Asked Questions

What is the IUPAC name of 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate?
The IUPAC name of 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate (CID 146326022) is 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate.
What is the SMILES notation for 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate?
The canonical SMILES for 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate is CCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCCC.
What is the InChIKey of 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate?
The InChIKey is ZBRYIXBAYCZTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H116N2O5/c1-8-13-18-27-38-48-56(47-37-22-17-12-5)66-59(64)51-41-32-26-24-30-34-44-54(61(53-42-52-60(6)7)57(62)49-39-28-19-14-9-2)43-33-29-23-25-31-40-50-58(63)65-55(45-35-20-15-10-3)46-36-21-16-11-4/h54-56H,8-53H2,1-7H3.
What are the key properties of 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate?
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate has a molecular weight of 933.59 g/mol, XLogP of 17.83, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate is sourced from PubChem (CID 146326022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).