6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate

C42H81N3O3 — CID 176870450

IUPAC6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCCCCCC(O)CN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCn1ccnc1
InChIInChI=1S/C42H81N3O3/c1-4-7-10-13-15-16-17-18-20-25-31-41(46)38-44(34-28-35-45-36-32-43-39-45)33-26-21-22-27-37-48-42(47)40(29-23-12-9-6-3)30-24-19-14-11-8-5-2/h32,36,39-41,46H,4-31,33-35,37-38H2,1-3H3
InChIKeyYEQMTOXUCWBRBD-UHFFFAOYSA-N
MW676.13 g/mol
LogP11.69
Rot. Bonds37

About 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate

6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate (PubChem CID 176870450) has the molecular formula C42H81N3O3 and a molecular weight of 676.13 g/mol. Its IUPAC name is 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
PubChem CID176870450
Molecular FormulaC42H81N3O3
Molecular Weight676.13 g/mol
Exact Mass675.63
IUPAC Name6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCCCCCC(O)CN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCn1ccnc1
InChIInChI=1S/C42H81N3O3/c1-4-7-10-13-15-16-17-18-20-25-31-41(46)38-44(34-28-35-45-36-32-43-39-45)33-26-21-22-27-37-48-42(47)40(29-23-12-9-6-3)30-24-19-14-11-8-5-2/h32,36,39-41,46H,4-31,33-35,37-38H2,1-3H3
InChIKeyYEQMTOXUCWBRBD-UHFFFAOYSA-N
XLogP11.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.13
LogP ≤ 511.69
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

[(5S)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870374
[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870495
[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870362
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate
CID 176870512
[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870516
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine
CID 146179962
(5S)-1-imidazol-1-yldecan-5-ol
CID 118890121

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate (CID 176870450) is 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCCCCCC(O)CN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCCn1ccnc1.
What is the InChIKey of 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is YEQMTOXUCWBRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81N3O3/c1-4-7-10-13-15-16-17-18-20-25-31-41(46)38-44(34-28-35-45-36-32-43-39-45)33-26-21-22-27-37-48-42(47)40(29-23-12-9-6-3)30-24-19-14-11-8-5-2/h32,36,39-41,46H,4-31,33-35,37-38H2,1-3H3.
What are the key properties of 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate?
6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 676.13 g/mol, XLogP of 11.69, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 176870450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).