tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate

C35H62N3O6S+ — CID 177224895

About tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate

tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate (PubChem CID 177224895) has the molecular formula C35H62N3O6S+ and a molecular weight of 652.96 g/mol. Its IUPAC name is tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate.

Molecular Properties

• Compound Name: tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate
• PubChem CID: 177224895
• Molecular Formula: C35H62N3O6S+
• Molecular Weight: 652.96 g/mol
• Exact Mass: 652.44
• IUPAC Name: tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate
• SMILES: CCCCCCOc1nsnc1C1=CCC[N+](C)(C(CCC)OC(=O)OCCCCCCCCCCCC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C35H62N3O6S/c1-7-9-10-19-26-41-33-32(36-45-37-33)29-23-21-25-38(6,28-29)30(22-8-2)43-34(40)42-27-20-17-15-13-11-12-14-16-18-24-31(39)44-35(3,4)5/h23,30H,7-22,24-28H2,1-6H3/q+1
• InChIKey: ZZNSFTJFOINERR-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 96.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.96
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate?

The IUPAC name of tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate (CID 177224895) is tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate.

What is the SMILES notation for tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate?

The canonical SMILES for tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate is CCCCCCOc1nsnc1C1=CCC[N+](C)(C(CCC)OC(=O)OCCCCCCCCCCCC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate?

The InChIKey is ZZNSFTJFOINERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62N3O6S/c1-7-9-10-19-26-41-33-32(36-45-37-33)29-23-21-25-38(6,28-29)30(22-8-2)43-34(40)42-27-20-17-15-13-11-12-14-16-18-24-31(39)44-35(3,4)5/h23,30H,7-22,24-28H2,1-6H3/q+1.

What are the key properties of tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate?

tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate has a molecular weight of 652.96 g/mol, XLogP of 9.25, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 12-[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]butoxycarbonyloxy]dodecanoate is sourced from PubChem (CID 177224895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).