6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate

C57H102N3O9S+ — CID 177097995

About 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate

6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate (PubChem CID 177097995) has the molecular formula C57H102N3O9S+ and a molecular weight of 1005.52 g/mol. Its IUPAC name is 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate.

Molecular Properties

• Compound Name: 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate
• PubChem CID: 177097995
• Molecular Formula: C57H102N3O9S+
• Molecular Weight: 1005.52 g/mol
• Exact Mass: 1004.73
• IUPAC Name: 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC(=O)OC(C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
• InChI: InChI=1S/C57H102N3O9S/c1-6-9-12-15-17-19-21-23-25-27-29-31-33-40-52(61)66-47-51(48-67-53(62)41-34-32-30-28-26-24-22-20-18-16-13-10-7-2)69-55(64)43-36-35-42-54(63)68-49(4)60(5)44-38-39-50(46-60)56-57(59-70-58-56)65-45-37-14-11-8-3/h39,49,51H,6-38,40-48H2,1-5H3/q+1
• InChIKey: IGNNESFSKNHAKU-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 140.21 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.52
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate?

The IUPAC name of 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate (CID 177097995) is 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate.

What is the SMILES notation for 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate?

The canonical SMILES for 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC(=O)OC(C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.

What is the InChIKey of 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate?

The InChIKey is IGNNESFSKNHAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H102N3O9S/c1-6-9-12-15-17-19-21-23-25-27-29-31-33-40-52(61)66-47-51(48-67-53(62)41-34-32-30-28-26-24-22-20-18-16-13-10-7-2)69-55(64)43-36-35-42-54(63)68-49(4)60(5)44-38-39-50(46-60)56-57(59-70-58-56)65-45-37-14-11-8-3/h39,49,51H,6-38,40-48H2,1-5H3/q+1.

What are the key properties of 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate?

6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate has a molecular weight of 1005.52 g/mol, XLogP of 15.14, 47 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]ethyl] hexanedioate is sourced from PubChem (CID 177097995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).