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

C30H56N3O5S+ — CID 177225985

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

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl propan-2-yl carbonate;methoxymethane (PubChem CID 177225985) has the molecular formula C30H56N3O5S+ and a molecular weight of 570.86 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]decyl propan-2-yl 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]decyl propan-2-yl carbonate;methoxymethane
• PubChem CID: 177225985
• Molecular Formula: C30H56N3O5S+
• Molecular Weight: 570.86 g/mol
• Exact Mass: 570.39
• IUPAC Name: 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl propan-2-yl carbonate;methoxymethane
• SMILES: CCCCCCCCCC(OC(=O)OC(C)C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.COC
• InChI: InChI=1S/C28H50N3O4S.C2H6O/c1-6-8-10-12-13-14-15-19-25(35-28(32)34-23(3)4)31(5)20-17-18-24(22-31)26-27(30-36-29-26)33-21-16-11-9-7-2;1-3-2/h18,23,25H,6-17,19-22H2,1-5H3;1-2H3/q+1
• InChIKey: NDICZHIOGVTUPK-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 79.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.86
LogP ≤ 5	8.02
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]decyl propan-2-yl 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]decyl propan-2-yl carbonate;methoxymethane (CID 177225985) is 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl propan-2-yl 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]decyl propan-2-yl 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]decyl propan-2-yl carbonate;methoxymethane is CCCCCCCCCC(OC(=O)OC(C)C)[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]decyl propan-2-yl carbonate;methoxymethane?

The InChIKey is NDICZHIOGVTUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N3O4S.C2H6O/c1-6-8-10-12-13-14-15-19-25(35-28(32)34-23(3)4)31(5)20-17-18-24(22-31)26-27(30-36-29-26)33-21-16-11-9-7-2;1-3-2/h18,23,25H,6-17,19-22H2,1-5H3;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]decyl propan-2-yl carbonate;methoxymethane?

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl propan-2-yl carbonate;methoxymethane has a molecular weight of 570.86 g/mol, XLogP of 8.02, 18 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]decyl propan-2-yl carbonate;methoxymethane is sourced from PubChem (CID 177225985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).