8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate

C55H106N2O8 — CID 175624395

IUPAC8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OC(COC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC)CN(C)CCO
InChIInChI=1S/C55H106N2O8/c1-6-10-14-18-22-30-38-50(39-31-23-19-15-11-7-2)64-54(61)42-34-26-27-35-43-55(62)65-51(48-56(5)46-47-58)49-63-53(60)41-33-25-24-32-40-52(59)57(44-36-28-20-16-12-8-3)45-37-29-21-17-13-9-4/h50-51,58H,6-49H2,1-5H3
InChIKeyALEVQRRAVILAMU-UHFFFAOYSA-N
MW923.46 g/mol
LogP14.01
Rot. Bonds50

About 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate

8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate (PubChem CID 175624395) has the molecular formula C55H106N2O8 and a molecular weight of 923.46 g/mol. Its IUPAC name is 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate.

Molecular Properties

Compound Name8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate
PubChem CID175624395
Molecular FormulaC55H106N2O8
Molecular Weight923.46 g/mol
Exact Mass922.79
IUPAC Name8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OC(COC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC)CN(C)CCO
InChIInChI=1S/C55H106N2O8/c1-6-10-14-18-22-30-38-50(39-31-23-19-15-11-7-2)64-54(61)42-34-26-27-35-43-55(62)65-51(48-56(5)46-47-58)49-63-53(60)41-33-25-24-32-40-52(59)57(44-36-28-20-16-12-8-3)45-37-29-21-17-13-9-4/h50-51,58H,6-49H2,1-5H3
InChIKeyALEVQRRAVILAMU-UHFFFAOYSA-N
XLogP14.01
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.46
LogP ≤ 514.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[3-[2-hydroxyethyl(methyl)amino]-2-tetradecanoyloxypropyl] tetradecanoate
CID 87500824
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
CID 175624418
[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 167695416
1-O-[2-[[3-(dimethylamino)propyl-octanoylamino]methyl]-3-(8-oxo-8-pentadecan-7-yloxyoctanoyl)oxypropyl] 8-O-pentadecan-7-yl octanedioate
CID 171658989
heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate
CID 170968505
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid
CID 178056619
2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
CID 176605629
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
CID 168857824

Frequently Asked Questions

What is the IUPAC name of 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate?
The IUPAC name of 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate (CID 175624395) is 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate.
What is the SMILES notation for 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate?
The canonical SMILES for 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OC(COC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC)CN(C)CCO.
What is the InChIKey of 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate?
The InChIKey is ALEVQRRAVILAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106N2O8/c1-6-10-14-18-22-30-38-50(39-31-23-19-15-11-7-2)64-54(61)42-34-26-27-35-43-55(62)65-51(48-56(5)46-47-58)49-63-53(60)41-33-25-24-32-40-52(59)57(44-36-28-20-16-12-8-3)45-37-29-21-17-13-9-4/h50-51,58H,6-49H2,1-5H3.
What are the key properties of 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate?
8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate has a molecular weight of 923.46 g/mol, XLogP of 14.01, 50 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[1-[8-(dioctylamino)-8-oxooctanoyl]oxy-3-[2-hydroxyethyl(methyl)amino]propan-2-yl] 1-O-heptadecan-9-yl octanedioate is sourced from PubChem (CID 175624395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).