1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate

C63H120N2O9 — CID 171658989

IUPAC1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CN(CCCN(C)C)C(=O)CCCCCCC
InChIInChI=1S/C63H120N2O9/c1-8-13-18-23-26-34-44-57(42-32-21-16-11-4)73-62(69)49-39-30-28-37-47-60(67)71-54-56(53-65(52-41-51-64(6)7)59(66)46-36-25-20-15-10-3)55-72-61(68)48-38-29-31-40-50-63(70)74-58(43-33-22-17-12-5)45-35-27-24-19-14-9-2/h56-58H,8-55H2,1-7H3
InChIKeyTZTARPNYAOPXSF-UHFFFAOYSA-N
MW1049.66 g/mol
LogP16.78
Rot. Bonds56

About 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate

1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate (PubChem CID 171658989) has the molecular formula C63H120N2O9 and a molecular weight of 1049.66 g/mol. Its IUPAC name is 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate.

Molecular Properties

Compound Name1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate
PubChem CID171658989
Molecular FormulaC63H120N2O9
Molecular Weight1049.66 g/mol
Exact Mass1048.90
IUPAC Name1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CN(CCCN(C)C)C(=O)CCCCCCC
InChIInChI=1S/C63H120N2O9/c1-8-13-18-23-26-34-44-57(42-32-21-16-11-4)73-62(69)49-39-30-28-37-47-60(67)71-54-56(53-65(52-41-51-64(6)7)59(66)46-36-25-20-15-10-3)55-72-61(68)48-38-29-31-40-50-63(70)74-58(43-33-22-17-12-5)45-35-27-24-19-14-9-2/h56-58H,8-55H2,1-7H3
InChIKeyTZTARPNYAOPXSF-UHFFFAOYSA-N
XLogP16.78
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds56
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.66
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate with MolForge

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Related Compounds

1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate
CID 171658621
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 171658640
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847281
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate
CID 175624395
N-[3-(dimethylamino)propyl]-N-[3-methoxy-2-(methoxymethyl)propyl]nonanamide
CID 171658647
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate?
The IUPAC name of 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate (CID 171658989) is 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate.
What is the SMILES notation for 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate?
The canonical SMILES for 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate is CCCCCCCCC(CCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCC)CCCCCCCC)CN(CCCN(C)C)C(=O)CCCCCCC.
What is the InChIKey of 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate?
The InChIKey is TZTARPNYAOPXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H120N2O9/c1-8-13-18-23-26-34-44-57(42-32-21-16-11-4)73-62(69)49-39-30-28-37-47-60(67)71-54-56(53-65(52-41-51-64(6)7)59(66)46-36-25-20-15-10-3)55-72-61(68)48-38-29-31-40-50-63(70)74-58(43-33-22-17-12-5)45-35-27-24-19-14-9-2/h56-58H,8-55H2,1-7H3.
What are the key properties of 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate?
1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate has a molecular weight of 1049.66 g/mol, XLogP of 16.78, 56 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate is sourced from PubChem (CID 171658989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).