6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate

C37H71N3O3 — CID 176870512

IUPAC6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate
SMILESCCCCCCCCCCCCC(O)CN(CCCCCCOC(=O)C(CCCC)CCCC)CCC(C)n1ccnc1
InChIInChI=1S/C37H71N3O3/c1-5-8-11-12-13-14-15-16-17-20-25-36(41)32-39(29-26-34(4)40-30-27-38-33-40)28-21-18-19-22-31-43-37(42)35(23-9-6-2)24-10-7-3/h27,30,33-36,41H,5-26,28-29,31-32H2,1-4H3
InChIKeyMTDFLTSJKFMQHC-UHFFFAOYSA-N
MW605.99 g/mol
LogP9.91
Rot. Bonds31

About 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate

6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate (PubChem CID 176870512) has the molecular formula C37H71N3O3 and a molecular weight of 605.99 g/mol. Its IUPAC name is 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate.

Molecular Properties

Compound Name6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate
PubChem CID176870512
Molecular FormulaC37H71N3O3
Molecular Weight605.99 g/mol
Exact Mass605.55
IUPAC Name6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate
SMILESCCCCCCCCCCCCC(O)CN(CCCCCCOC(=O)C(CCCC)CCCC)CCC(C)n1ccnc1
InChIInChI=1S/C37H71N3O3/c1-5-8-11-12-13-14-15-16-17-20-25-36(41)32-39(29-26-34(4)40-30-27-38-33-40)28-21-18-19-22-31-43-37(42)35(23-9-6-2)24-10-7-3/h27,30,33-36,41H,5-26,28-29,31-32H2,1-4H3
InChIKeyMTDFLTSJKFMQHC-UHFFFAOYSA-N
XLogP9.91
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.99
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870516
6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
CID 176870450
[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870362
[(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
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
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-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 171074007
6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate
CID 168821403
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate?
The IUPAC name of 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate (CID 176870512) is 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate.
What is the SMILES notation for 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate?
The canonical SMILES for 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate is CCCCCCCCCCCCC(O)CN(CCCCCCOC(=O)C(CCCC)CCCC)CCC(C)n1ccnc1.
What is the InChIKey of 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate?
The InChIKey is MTDFLTSJKFMQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71N3O3/c1-5-8-11-12-13-14-15-16-17-20-25-36(41)32-39(29-26-34(4)40-30-27-38-33-40)28-21-18-19-22-31-43-37(42)35(23-9-6-2)24-10-7-3/h27,30,33-36,41H,5-26,28-29,31-32H2,1-4H3.
What are the key properties of 6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate?
6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate has a molecular weight of 605.99 g/mol, XLogP of 9.91, 31 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-ylbutyl)amino]hexyl 2-butylhexanoate is sourced from PubChem (CID 176870512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).