6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate

C47H95NO4 — CID 155599657

IUPAC6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COCCCCCCN(CCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C47H95NO4/c1-5-9-13-17-19-26-35-45(34-25-15-11-7-3)44-51-42-31-23-21-29-38-48(40-33-41-49)39-30-22-24-32-43-52-47(50)46(36-27-16-12-8-4)37-28-20-18-14-10-6-2/h45-46,49H,5-44H2,1-4H3
InChIKeyXBXOBCLNOCEEQQ-UHFFFAOYSA-N
MW738.28 g/mol
LogP14.03
Rot. Bonds44

About 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate

6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate (PubChem CID 155599657) has the molecular formula C47H95NO4 and a molecular weight of 738.28 g/mol. Its IUPAC name is 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
PubChem CID155599657
Molecular FormulaC47H95NO4
Molecular Weight738.28 g/mol
Exact Mass737.73
IUPAC Name6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COCCCCCCN(CCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C47H95NO4/c1-5-9-13-17-19-26-35-45(34-25-15-11-7-3)44-51-42-31-23-21-29-38-48(40-33-41-49)39-30-22-24-32-43-52-47(50)46(36-27-16-12-8-4)37-28-20-18-14-10-6-2/h45-46,49H,5-44H2,1-4H3
InChIKeyXBXOBCLNOCEEQQ-UHFFFAOYSA-N
XLogP14.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.28
LogP ≤ 514.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[6-(2-butyloctoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-butyloctanoate
CID 163299517
4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439
12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
CID 170760608
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 164551963
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate (CID 155599657) is 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)COCCCCCCN(CCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is XBXOBCLNOCEEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95NO4/c1-5-9-13-17-19-26-35-45(34-25-15-11-7-3)44-51-42-31-23-21-29-38-48(40-33-41-49)39-30-22-24-32-43-52-47(50)46(36-27-16-12-8-4)37-28-20-18-14-10-6-2/h45-46,49H,5-44H2,1-4H3.
What are the key properties of 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate?
6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 738.28 g/mol, XLogP of 14.03, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 155599657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).