6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate

C49H93N3O4 — CID 170019269

IUPAC6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)Cc1cnc(C)[nH]1
InChIInChI=1S/C49H93N3O4/c1-6-10-14-18-20-28-36-45(34-26-16-12-8-3)48(53)55-40-32-24-22-30-38-52(43-47-42-50-44(5)51-47)39-31-23-25-33-41-56-49(54)46(35-27-17-13-9-4)37-29-21-19-15-11-7-2/h42,45-46H,6-41,43H2,1-5H3,(H,50,51)
InChIKeyGBDBPSZHEVKUNS-UHFFFAOYSA-N
MW788.30 g/mol
LogP14.40
Rot. Bonds42

About 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate

6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate (PubChem CID 170019269) has the molecular formula C49H93N3O4 and a molecular weight of 788.30 g/mol. Its IUPAC name is 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate
PubChem CID170019269
Molecular FormulaC49H93N3O4
Molecular Weight788.30 g/mol
Exact Mass787.72
IUPAC Name6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)Cc1cnc(C)[nH]1
InChIInChI=1S/C49H93N3O4/c1-6-10-14-18-20-28-36-45(34-26-16-12-8-3)48(53)55-40-32-24-22-30-38-52(43-47-42-50-44(5)51-47)39-31-23-25-33-41-56-49(54)46(35-27-17-13-9-4)37-29-21-19-15-11-7-2/h42,45-46H,6-41,43H2,1-5H3,(H,50,51)
InChIKeyGBDBPSZHEVKUNS-UHFFFAOYSA-N
XLogP14.40
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.30
LogP ≤ 514.40
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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Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate (CID 170019269) is 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)Cc1cnc(C)[nH]1.
What is the InChIKey of 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate?
The InChIKey is GBDBPSZHEVKUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93N3O4/c1-6-10-14-18-20-28-36-45(34-26-16-12-8-3)48(53)55-40-32-24-22-30-38-52(43-47-42-50-44(5)51-47)39-31-23-25-33-41-56-49(54)46(35-27-17-13-9-4)37-29-21-19-15-11-7-2/h42,45-46H,6-41,43H2,1-5H3,(H,50,51).
What are the key properties of 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate?
6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 788.30 g/mol, XLogP of 14.40, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 170019269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).