[3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate

C49H91N3O5 — CID 156861496

IUPAC[3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate
SMILESC=C(CCCCCCC)OCCCCCCCCCCC(CCOC(=O)CC(CCCCCCCC)CCCCCCCC)OC(=O)NCCCn1ccnc1C
InChIInChI=1S/C49H91N3O5/c1-6-9-12-15-22-27-33-46(34-28-23-16-13-10-7-2)43-48(53)56-42-36-47(57-49(54)51-37-31-39-52-40-38-50-45(52)5)35-29-24-19-17-18-20-25-30-41-55-44(4)32-26-21-14-11-8-3/h38,40,46-47H,4,6-37,39,41-43H2,1-3,5H3,(H,51,54)
InChIKeyJNEDYHVPHLKPFW-UHFFFAOYSA-N
MW802.28 g/mol
LogP14.52
Rot. Bonds42

About [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate

[3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate (PubChem CID 156861496) has the molecular formula C49H91N3O5 and a molecular weight of 802.28 g/mol. Its IUPAC name is [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate.

Molecular Properties

Compound Name[3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate
PubChem CID156861496
Molecular FormulaC49H91N3O5
Molecular Weight802.28 g/mol
Exact Mass801.70
IUPAC Name[3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate
SMILESC=C(CCCCCCC)OCCCCCCCCCCC(CCOC(=O)CC(CCCCCCCC)CCCCCCCC)OC(=O)NCCCn1ccnc1C
InChIInChI=1S/C49H91N3O5/c1-6-9-12-15-22-27-33-46(34-28-23-16-13-10-7-2)43-48(53)56-42-36-47(57-49(54)51-37-31-39-52-40-38-50-45(52)5)35-29-24-19-17-18-20-25-30-41-55-44(4)32-26-21-14-11-8-3/h38,40,46-47H,4,6-37,39,41-43H2,1-3,5H3,(H,51,54)
InChIKeyJNEDYHVPHLKPFW-UHFFFAOYSA-N
XLogP14.52
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.28
LogP ≤ 514.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate 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-[(2E,4Z)-6-(8-decanoyloxyoctoxy)-4-[3-(2-methylimidazol-1-yl)propyl]hepta-2,4,6-trien-2-yl]oxyoctyl decanoate
CID 166831543
6-[6-(2-hexyldecanoyloxy)hexyl-[3-(2-methylimidazol-1-yl)propyl]amino]hexyl 2-heptyldecanoate
CID 170076409
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
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
7-[4-(2-methylimidazol-1-yl)butyl-pentylamino]heptyl 3,9-dimethyldec-8-enoate
CID 170077527
azane;octyl 3-octylundecanoate
CID 175071049
2-methyl-1-octylimidazole;hydrate
CID 174602652
nonyl 3-butyloctadecanoate
CID 175017137
heptadecan-9-yl 8-[3-(4-amino-2-oxopyrimidin-1-yl)propyl-(8-octoxynon-8-enyl)amino]octanoate
CID 126717578
3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
CID 177084840
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate?
The IUPAC name of [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate (CID 156861496) is [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate.
What is the SMILES notation for [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate?
The canonical SMILES for [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate is C=C(CCCCCCC)OCCCCCCCCCCC(CCOC(=O)CC(CCCCCCCC)CCCCCCCC)OC(=O)NCCCn1ccnc1C.
What is the InChIKey of [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate?
The InChIKey is JNEDYHVPHLKPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H91N3O5/c1-6-9-12-15-22-27-33-46(34-28-23-16-13-10-7-2)43-48(53)56-42-36-47(57-49(54)51-37-31-39-52-40-38-50-45(52)5)35-29-24-19-17-18-20-25-30-41-55-44(4)32-26-21-14-11-8-3/h38,40,46-47H,4,6-37,39,41-43H2,1-3,5H3,(H,51,54).
What are the key properties of [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate?
[3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate has a molecular weight of 802.28 g/mol, XLogP of 14.52, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methylimidazol-1-yl)propylcarbamoyloxy]-13-non-1-en-2-yloxytridecyl] 3-octylundecanoate is sourced from PubChem (CID 156861496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).