heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate

C50H91NO5 — CID 177352859

IUPACheptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCCO)CCCCCCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C50H91NO5/c1-6-8-10-12-18-23-31-48(32-24-19-13-11-9-7-2)56-49(53)33-25-22-27-39-51(40-28-29-41-52)38-26-20-16-14-15-17-21-30-42-55-50(54)45(5)47-36-34-46(35-37-47)43-44(3)4/h34-37,44-45,48,52H,6-33,38-43H2,1-5H3
InChIKeyXXWYDQZOKPDDRS-UHFFFAOYSA-N
MW786.28 g/mol
LogP13.70
Rot. Bonds40

About heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate

heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate (PubChem CID 177352859) has the molecular formula C50H91NO5 and a molecular weight of 786.28 g/mol. Its IUPAC name is heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate
PubChem CID177352859
Molecular FormulaC50H91NO5
Molecular Weight786.28 g/mol
Exact Mass785.69
IUPAC Nameheptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCCO)CCCCCCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C50H91NO5/c1-6-8-10-12-18-23-31-48(32-24-19-13-11-9-7-2)56-49(53)33-25-22-27-39-51(40-28-29-41-52)38-26-20-16-14-15-17-21-30-42-55-50(54)45(5)47-36-34-46(35-37-47)43-44(3)4/h34-37,44-45,48,52H,6-33,38-43H2,1-5H3
InChIKeyXXWYDQZOKPDDRS-UHFFFAOYSA-N
XLogP13.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.28
LogP ≤ 513.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate with MolForge

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Related Compounds

1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate
CID 177352921
7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177352986
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate?
The IUPAC name of heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate (CID 177352859) is heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate?
The canonical SMILES for heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCCCO)CCCCCCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate?
The InChIKey is XXWYDQZOKPDDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H91NO5/c1-6-8-10-12-18-23-31-48(32-24-19-13-11-9-7-2)56-49(53)33-25-22-27-39-51(40-28-29-41-52)38-26-20-16-14-15-17-21-30-42-55-50(54)45(5)47-36-34-46(35-37-47)43-44(3)4/h34-37,44-45,48,52H,6-33,38-43H2,1-5H3.
What are the key properties of heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate?
heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate has a molecular weight of 786.28 g/mol, XLogP of 13.70, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate is sourced from PubChem (CID 177352859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).