[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate

C68H128N2O13 — CID 169233842

IUPAC[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
SMILESCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C68H128N2O13/c1-7-11-15-19-23-27-31-35-39-43-51-77-57-61(58-81-63(71)45-40-36-32-28-24-20-16-12-8-2)55-66(74)78-53-49-70(68(76)80-52-44-48-69(5)6)50-54-79-67(75)56-62(59-82-64(72)46-41-37-33-29-25-21-17-13-9-3)60-83-65(73)47-42-38-34-30-26-22-18-14-10-4/h61-62H,7-60H2,1-6H3
InChIKeyMRLDYMZVIAQIRI-UHFFFAOYSA-N
MW1181.77 g/mol
LogP16.81
Rot. Bonds63

About [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate

[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate (PubChem CID 169233842) has the molecular formula C68H128N2O13 and a molecular weight of 1181.77 g/mol. Its IUPAC name is [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate.

Molecular Properties

Compound Name[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
PubChem CID169233842
Molecular FormulaC68H128N2O13
Molecular Weight1181.77 g/mol
Exact Mass1180.94
IUPAC Name[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
SMILESCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C68H128N2O13/c1-7-11-15-19-23-27-31-35-39-43-51-77-57-61(58-81-63(71)45-40-36-32-28-24-20-16-12-8-2)55-66(74)78-53-49-70(68(76)80-52-44-48-69(5)6)50-54-79-67(75)56-62(59-82-64(72)46-41-37-33-29-25-21-17-13-9-3)60-83-65(73)47-42-38-34-30-26-22-18-14-10-4/h61-62H,7-60H2,1-6H3
InChIKeyMRLDYMZVIAQIRI-UHFFFAOYSA-N
XLogP16.81
TPSA173.51 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds63
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.77
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
CID 169291299
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
CID 169291244
[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate
CID 168884847
bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate
CID 159091028
2-(dimethylamino)ethyl (2R,4R)-2-[[3-(nonanoyloxymethyl)-4-nonoxybutanoyl]oxymethyl]-4-[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azetidine-1-carboxylate
CID 176969543
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate?
The IUPAC name of [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate (CID 169233842) is [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate.
What is the SMILES notation for [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate?
The canonical SMILES for [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate is CCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)C(=O)OCCCN(C)C.
What is the InChIKey of [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate?
The InChIKey is MRLDYMZVIAQIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H128N2O13/c1-7-11-15-19-23-27-31-35-39-43-51-77-57-61(58-81-63(71)45-40-36-32-28-24-20-16-12-8-2)55-66(74)78-53-49-70(68(76)80-52-44-48-69(5)6)50-54-79-67(75)56-62(59-82-64(72)46-41-37-33-29-25-21-17-13-9-3)60-83-65(73)47-42-38-34-30-26-22-18-14-10-4/h61-62H,7-60H2,1-6H3.
What are the key properties of [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate?
[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate has a molecular weight of 1181.77 g/mol, XLogP of 16.81, 63 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate is sourced from PubChem (CID 169233842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).