1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate

C30H54N3O3S+ — CID 172566800

About 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate (PubChem CID 172566800) has the molecular formula C30H54N3O3S+ and a molecular weight of 536.85 g/mol. Its IUPAC name is 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate
• PubChem CID: 172566800
• Molecular Formula: C30H54N3O3S+
• Molecular Weight: 536.85 g/mol
• Exact Mass: 536.39
• IUPAC Name: 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate
• SMILES: CCCCCCCCCCCC(OC(=O)C(C)C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
• InChI: InChI=1S/C30H54N3O3S/c1-6-8-10-12-13-14-15-16-17-21-27(36-30(34)25(3)4)33(5)22-19-20-26(24-33)28-29(32-37-31-28)35-23-18-11-9-7-2/h20,25,27H,6-19,21-24H2,1-5H3/q+1
• InChIKey: LKOJXDOFLKFKOH-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.85
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate?

The IUPAC name of 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate (CID 172566800) is 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate.

What is the SMILES notation for 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate?

The canonical SMILES for 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate is CCCCCCCCCCCC(OC(=O)C(C)C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.

What is the InChIKey of 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate?

The InChIKey is LKOJXDOFLKFKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N3O3S/c1-6-8-10-12-13-14-15-16-17-21-27(36-30(34)25(3)4)33(5)22-19-20-26(24-33)28-29(32-37-31-28)35-23-18-11-9-7-2/h20,25,27H,6-19,21-24H2,1-5H3/q+1.

What are the key properties of 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate?

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate has a molecular weight of 536.85 g/mol, XLogP of 8.18, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate is sourced from PubChem (CID 172566800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).