[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate

C51H97NO10 — CID 175624496

IUPAC[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(=O)OCC(CN(CCO)CCO)OC(=O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H97NO10/c1-5-9-13-17-19-25-33-45(31-23-15-11-7-3)50(57)59-41-29-21-27-35-48(55)61-44-47(43-52(37-39-53)38-40-54)62-49(56)36-28-22-30-42-60-51(58)46(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h45-47,53-54H,5-44H2,1-4H3
InChIKeyLQFDNCUQPKKGAS-UHFFFAOYSA-N
MW884.33 g/mol
LogP11.61
Rot. Bonds47

About [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate

[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate (PubChem CID 175624496) has the molecular formula C51H97NO10 and a molecular weight of 884.33 g/mol. Its IUPAC name is [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
PubChem CID175624496
Molecular FormulaC51H97NO10
Molecular Weight884.33 g/mol
Exact Mass883.71
IUPAC Name[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(=O)OCC(CN(CCO)CCO)OC(=O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H97NO10/c1-5-9-13-17-19-25-33-45(31-23-15-11-7-3)50(57)59-41-29-21-27-35-48(55)61-44-47(43-52(37-39-53)38-40-54)62-49(56)36-28-22-30-42-60-51(58)46(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h45-47,53-54H,5-44H2,1-4H3
InChIKeyLQFDNCUQPKKGAS-UHFFFAOYSA-N
XLogP11.61
TPSA148.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.33
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
CID 175626060
[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
CID 175624418
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
CID 168857824
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate;heptyl 10-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]decanoate;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;pentyl 10-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]decanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
CID 158711686
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate;heptyl 10-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]decanoate;2-methoxynonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;pentyl 12-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]dodecanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
CID 159516272
[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 175624172
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264

Frequently Asked Questions

What is the IUPAC name of [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate?
The IUPAC name of [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate (CID 175624496) is [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate.
What is the SMILES notation for [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate?
The canonical SMILES for [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(=O)OCC(CN(CCO)CCO)OC(=O)CCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate?
The InChIKey is LQFDNCUQPKKGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97NO10/c1-5-9-13-17-19-25-33-45(31-23-15-11-7-3)50(57)59-41-29-21-27-35-48(55)61-44-47(43-52(37-39-53)38-40-54)62-49(56)36-28-22-30-42-60-51(58)46(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h45-47,53-54H,5-44H2,1-4H3.
What are the key properties of [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate?
[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate has a molecular weight of 884.33 g/mol, XLogP of 11.61, 47 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate is sourced from PubChem (CID 175624496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).