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

C32H60N3O5S+ — CID 177225638

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

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl propyl carbonate;methoxymethane (PubChem CID 177225638) has the molecular formula C32H60N3O5S+ and a molecular weight of 598.92 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 propyl carbonate;methoxymethane.

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 propyl carbonate;methoxymethane
• PubChem CID: 177225638
• Molecular Formula: C32H60N3O5S+
• Molecular Weight: 598.92 g/mol
• Exact Mass: 598.42
• IUPAC Name: 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl propyl carbonate;methoxymethane
• SMILES: CCCCCCCCCCCC(OC(=O)OCCC)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.COC
• InChI: InChI=1S/C30H54N3O4S.C2H6O/c1-5-8-10-12-13-14-15-16-17-21-27(37-30(34)36-23-7-3)33(4)22-19-20-26(25-33)28-29(32-38-31-28)35-24-18-11-9-6-2;1-3-2/h20,27H,5-19,21-25H2,1-4H3;1-2H3/q+1
• InChIKey: QQKITCOPLDVZJT-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 79.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.92
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 propyl carbonate;methoxymethane?

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 propyl carbonate;methoxymethane (CID 177225638) is 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl propyl carbonate;methoxymethane.

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 propyl carbonate;methoxymethane?

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 propyl carbonate;methoxymethane is CCCCCCCCCCCC(OC(=O)OCCC)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.COC.

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 propyl carbonate;methoxymethane?

The InChIKey is QQKITCOPLDVZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N3O4S.C2H6O/c1-5-8-10-12-13-14-15-16-17-21-27(37-30(34)36-23-7-3)33(4)22-19-20-26(25-33)28-29(32-38-31-28)35-24-18-11-9-6-2;1-3-2/h20,27H,5-19,21-25H2,1-4H3;1-2H3/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 propyl carbonate;methoxymethane?

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl propyl carbonate;methoxymethane has a molecular weight of 598.92 g/mol, XLogP of 8.80, 21 rotatable bonds, 0 hydrogen bond donors, and 8 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 propyl carbonate;methoxymethane is sourced from PubChem (CID 177225638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).