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

C44H87NO6 — CID 164551963

IUPAC6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCO)CCCCCCOC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C44H87NO6/c1-5-9-13-16-17-24-33-42(32-23-15-11-7-3)43(47)49-38-27-20-18-25-34-45(36-29-37-46)35-26-19-21-28-39-50-44(48)51-40-41(30-12-8-4)31-22-14-10-6-2/h41-42,46H,5-40H2,1-4H3
InChIKeyIFUWFVIBGDPEOI-UHFFFAOYSA-N
MW726.18 g/mol
LogP12.60
Rot. Bonds40

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

6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate (PubChem CID 164551963) has the molecular formula C44H87NO6 and a molecular weight of 726.18 g/mol. Its IUPAC name is 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
PubChem CID164551963
Molecular FormulaC44H87NO6
Molecular Weight726.18 g/mol
Exact Mass725.65
IUPAC Name6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCO)CCCCCCOC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C44H87NO6/c1-5-9-13-16-17-24-33-42(32-23-15-11-7-3)43(47)49-38-27-20-18-25-34-45(36-29-37-46)35-26-19-21-28-39-50-44(48)51-40-41(30-12-8-4)31-22-14-10-6-2/h41-42,46H,5-40H2,1-4H3
InChIKeyIFUWFVIBGDPEOI-UHFFFAOYSA-N
XLogP12.60
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.18
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 155599657
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
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-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
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
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate (CID 164551963) is 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCO)CCCCCCOC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is IFUWFVIBGDPEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO6/c1-5-9-13-16-17-24-33-42(32-23-15-11-7-3)43(47)49-38-27-20-18-25-34-45(36-29-37-46)35-26-19-21-28-39-50-44(48)51-40-41(30-12-8-4)31-22-14-10-6-2/h41-42,46H,5-40H2,1-4H3.
What are the key properties of 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate?
6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 726.18 g/mol, XLogP of 12.60, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 164551963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).