12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate

C45H91NO4 — CID 170023165

IUPAC12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
SMILESCCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCCCCCCN(CCCO)CCCCCCCCCCCCOC
InChIInChI=1S/C45H91NO4/c1-4-6-8-10-24-30-37-44(36-29-23-9-7-5-2)45(48)50-43-34-28-22-18-14-12-16-20-26-32-39-46(40-35-41-47)38-31-25-19-15-11-13-17-21-27-33-42-49-3/h44,47H,4-43H2,1-3H3
InChIKeyVQOWIVSVVXQRME-UHFFFAOYSA-N
MW710.23 g/mol
LogP13.39
Rot. Bonds43

About 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate

12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate (PubChem CID 170023165) has the molecular formula C45H91NO4 and a molecular weight of 710.23 g/mol. Its IUPAC name is 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate.

Molecular Properties

Compound Name12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
PubChem CID170023165
Molecular FormulaC45H91NO4
Molecular Weight710.23 g/mol
Exact Mass709.69
IUPAC Name12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
SMILESCCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCCCCCCN(CCCO)CCCCCCCCCCCCOC
InChIInChI=1S/C45H91NO4/c1-4-6-8-10-24-30-37-44(36-29-23-9-7-5-2)45(48)50-43-34-28-22-18-14-12-16-20-26-32-39-46(40-35-41-47)38-31-25-19-15-11-13-17-21-27-33-42-49-3/h44,47H,4-43H2,1-3H3
InChIKeyVQOWIVSVVXQRME-UHFFFAOYSA-N
XLogP13.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.23
LogP ≤ 513.39
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-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate
CID 153333316
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
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
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
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
4-[(7-ethyl-6-oxopentadecyl)-(3-hydroxypropyl)amino]butyl 2-hexyldecanoate
CID 168878534
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218

Frequently Asked Questions

What is the IUPAC name of 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate?
The IUPAC name of 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate (CID 170023165) is 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate.
What is the SMILES notation for 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate?
The canonical SMILES for 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate is CCCCCCCCC(CCCCCCC)C(=O)OCCCCCCCCCCCCN(CCCO)CCCCCCCCCCCCOC.
What is the InChIKey of 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate?
The InChIKey is VQOWIVSVVXQRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO4/c1-4-6-8-10-24-30-37-44(36-29-23-9-7-5-2)45(48)50-43-34-28-22-18-14-12-16-20-26-32-39-46(40-35-41-47)38-31-25-19-15-11-13-17-21-27-33-42-49-3/h44,47H,4-43H2,1-3H3.
What are the key properties of 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate?
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate has a molecular weight of 710.23 g/mol, XLogP of 13.39, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate is sourced from PubChem (CID 170023165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).