6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate

C45H89NO5 — CID 168821403

IUPAC6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(C)CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO5/c1-6-10-14-18-20-26-34-41(32-24-16-12-8-3)44(48)50-38-30-23-22-29-37-46(5)40-43(47)36-28-31-39-51-45(49)42(33-25-17-13-9-4)35-27-21-19-15-11-7-2/h41-43,47H,6-40H2,1-5H3
InChIKeyJJAPJHXSHCHKIJ-UHFFFAOYSA-N
MW724.21 g/mol
LogP12.77
Rot. Bonds40

About 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate

6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate (PubChem CID 168821403) has the molecular formula C45H89NO5 and a molecular weight of 724.21 g/mol. Its IUPAC name is 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate
PubChem CID168821403
Molecular FormulaC45H89NO5
Molecular Weight724.21 g/mol
Exact Mass723.67
IUPAC Name6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(C)CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C45H89NO5/c1-6-10-14-18-20-26-34-41(32-24-16-12-8-3)44(48)50-38-30-23-22-29-37-46(5)40-43(47)36-28-31-39-51-45(49)42(33-25-17-13-9-4)35-27-21-19-15-11-7-2/h41-43,47H,6-40H2,1-5H3
InChIKeyJJAPJHXSHCHKIJ-UHFFFAOYSA-N
XLogP12.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.21
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[9-(2-hexyldecanoyloxy)-5-[[4-hydroxybutyl(methyl)amino]methyl]nonyl] 2-hexyldecanoate
CID 167523681
1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate
CID 176644831
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate (CID 168821403) is 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(C)CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate?
The InChIKey is JJAPJHXSHCHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO5/c1-6-10-14-18-20-26-34-41(32-24-16-12-8-3)44(48)50-38-30-23-22-29-37-46(5)40-43(47)36-28-31-39-51-45(49)42(33-25-17-13-9-4)35-27-21-19-15-11-7-2/h41-43,47H,6-40H2,1-5H3.
What are the key properties of 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate?
6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate has a molecular weight of 724.21 g/mol, XLogP of 12.77, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 168821403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).