6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate

C52H99N3O4 — CID 170076409

IUPAC6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCCC)CCCCCCCC)CCCn1ccnc1C
InChIInChI=1S/C52H99N3O4/c1-6-10-14-18-21-29-38-49(36-27-17-13-9-4)51(56)58-46-33-25-23-31-41-54(43-35-44-55-45-40-53-48(55)5)42-32-24-26-34-47-59-52(57)50(37-28-20-16-12-8-3)39-30-22-19-15-11-7-2/h40,45,49-50H,6-39,41-44,46-47H2,1-5H3
InChIKeyHEJIQABFJJWZFB-UHFFFAOYSA-N
MW830.38 g/mol
LogP15.16
Rot. Bonds45

About 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate

6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate (PubChem CID 170076409) has the molecular formula C52H99N3O4 and a molecular weight of 830.38 g/mol. Its IUPAC name is 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate.

Molecular Properties

Compound Name6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate
PubChem CID170076409
Molecular FormulaC52H99N3O4
Molecular Weight830.38 g/mol
Exact Mass829.76
IUPAC Name6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCCC)CCCCCCCC)CCCn1ccnc1C
InChIInChI=1S/C52H99N3O4/c1-6-10-14-18-21-29-38-49(36-27-17-13-9-4)51(56)58-46-33-25-23-31-41-54(43-35-44-55-45-40-53-48(55)5)42-32-24-26-34-47-59-52(57)50(37-28-20-16-12-8-3)39-30-22-19-15-11-7-2/h40,45,49-50H,6-39,41-44,46-47H2,1-5H3
InChIKeyHEJIQABFJJWZFB-UHFFFAOYSA-N
XLogP15.16
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.38
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate 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

8-[heptyl-[3-(2-methylimidazol-1-yl)propyl]amino]octyl 2-hexyldecanoate
CID 170085593
7-[3-(2-methylimidazol-1-yl)propyl-octylamino]heptyl 2-octyldecanoate
CID 176869625
2-[6-[(7-carboxy-7-hexylpentadecyl)-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl]-2-hexyldecanoic acid;6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-hexyldecanoate
CID 175937878
7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate
CID 170077527
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
2-(dodecyldisulfanyl)ethyl 3-[[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]-[3-(2-methylimidazol-1-yl)propyl]amino]propanoate
CID 171038202
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
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
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate?
The IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate (CID 170076409) is 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate.
What is the SMILES notation for 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate?
The canonical SMILES for 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCCC)CCCCCCCC)CCCn1ccnc1C.
What is the InChIKey of 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate?
The InChIKey is HEJIQABFJJWZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99N3O4/c1-6-10-14-18-21-29-38-49(36-27-17-13-9-4)51(56)58-46-33-25-23-31-41-54(43-35-44-55-45-40-53-48(55)5)42-32-24-26-34-47-59-52(57)50(37-28-20-16-12-8-3)39-30-22-19-15-11-7-2/h40,45,49-50H,6-39,41-44,46-47H2,1-5H3.
What are the key properties of 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate?
6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate has a molecular weight of 830.38 g/mol, XLogP of 15.16, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate is sourced from PubChem (CID 170076409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).