6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate

C30H57N3O2 — CID 156751259

IUPAC6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCC)CCn1ccnc1
InChIInChI=1S/C30H57N3O2/c1-4-7-9-11-12-16-20-29(19-15-10-8-5-2)30(34)35-27-18-14-13-17-23-32(22-6-3)25-26-33-24-21-31-28-33/h21,24,28-29H,4-20,22-23,25-27H2,1-3H3
InChIKeyOUBGEVQBAPYVIT-UHFFFAOYSA-N
MW491.81 g/mol
LogP8.04
Rot. Bonds25

About 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate

6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate (PubChem CID 156751259) has the molecular formula C30H57N3O2 and a molecular weight of 491.81 g/mol. Its IUPAC name is 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
PubChem CID156751259
Molecular FormulaC30H57N3O2
Molecular Weight491.81 g/mol
Exact Mass491.45
IUPAC Name6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCC)CCn1ccnc1
InChIInChI=1S/C30H57N3O2/c1-4-7-9-11-12-16-20-29(19-15-10-8-5-2)30(34)35-27-18-14-13-17-23-32(22-6-3)25-26-33-24-21-31-28-33/h21,24,28-29H,4-20,22-23,25-27H2,1-3H3
InChIKeyOUBGEVQBAPYVIT-UHFFFAOYSA-N
XLogP8.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.81
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate 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

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-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
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
CID 176836303
N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine
CID 146179962
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 176836294
8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
CID 170085593

Frequently Asked Questions

What is the IUPAC name of 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate (CID 156751259) is 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCC)CCn1ccnc1.
What is the InChIKey of 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is OUBGEVQBAPYVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O2/c1-4-7-9-11-12-16-20-29(19-15-10-8-5-2)30(34)35-27-18-14-13-17-23-32(22-6-3)25-26-33-24-21-31-28-33/h21,24,28-29H,4-20,22-23,25-27H2,1-3H3.
What are the key properties of 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate?
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 491.81 g/mol, XLogP of 8.04, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 156751259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).