heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate

C47H95NO4 — CID 142378832

IUPACheptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCC)C[C@H](O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H95NO4/c1-5-9-13-16-20-26-34-44(33-12-8-4)43-45(50)35-27-25-32-40-48(41-42-49)39-31-24-19-23-30-38-47(51)52-46(36-28-21-17-14-10-6-2)37-29-22-18-15-11-7-3/h44-46,49-50H,5-43H2,1-4H3/t44?,45-/m1/s1
InChIKeyADZWGJVHHMCLSQ-BWSSJUFOSA-N
MW738.28 g/mol
LogP13.90
Rot. Bonds43

About heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate

heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 142378832) has the molecular formula C47H95NO4 and a molecular weight of 738.28 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID142378832
Molecular FormulaC47H95NO4
Molecular Weight738.28 g/mol
Exact Mass737.73
IUPAC Nameheptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCC)C[C@H](O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H95NO4/c1-5-9-13-16-20-26-34-44(33-12-8-4)43-45(50)35-27-25-32-40-48(41-42-49)39-31-24-19-23-30-38-47(51)52-46(36-28-21-17-14-10-6-2)37-29-22-18-15-11-7-3/h44-46,49-50H,5-43H2,1-4H3/t44?,45-/m1/s1
InChIKeyADZWGJVHHMCLSQ-BWSSJUFOSA-N
XLogP13.90
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.28
LogP ≤ 513.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278526
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate (CID 142378832) is heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCC)C[C@H](O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is ADZWGJVHHMCLSQ-BWSSJUFOSA-N. The full InChI is InChI=1S/C47H95NO4/c1-5-9-13-16-20-26-34-44(33-12-8-4)43-45(50)35-27-25-32-40-48(41-42-49)39-31-24-19-23-30-38-47(51)52-46(36-28-21-17-14-10-6-2)37-29-22-18-15-11-7-3/h44-46,49-50H,5-43H2,1-4H3/t44?,45-/m1/s1.
What are the key properties of heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate?
heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 738.28 g/mol, XLogP of 13.90, 43 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[(6R)-8-butyl-6-hydroxyhexadecyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 142378832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).