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

C35H64IN3O3S — CID 172567030

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

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]hexadecyl 3-methylbutanoate iodide (PubChem CID 172567030) has the molecular formula C35H64IN3O3S and a molecular weight of 733.89 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]hexadecyl 3-methylbutanoate iodide.

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]hexadecyl 3-methylbutanoate iodide
• PubChem CID: 172567030
• Molecular Formula: C35H64IN3O3S
• Molecular Weight: 733.89 g/mol
• Exact Mass: 733.37
• IUPAC Name: 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]hexadecyl 3-methylbutanoate iodide
• SMILES: CCCCCCCCCCCCCCCC(OC(=O)CC(C)C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-]
• InChI: InChI=1S/C35H64N3O3S.HI/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-25-32(41-33(39)28-30(3)4)38(5)26-23-24-31(29-38)34-35(37-42-36-34)40-27-22-11-9-7-2;/h24,30,32H,6-23,25-29H2,1-5H3;1H/q+1;/p-1
• InChIKey: CMTKKTZDJVULOJ-UHFFFAOYSA-M
• XLogP: 7.13
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.89
LogP ≤ 5	7.13
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': 'iodine', '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]hexadecyl 3-methylbutanoate iodide?

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]hexadecyl 3-methylbutanoate iodide (CID 172567030) is 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]hexadecyl 3-methylbutanoate iodide.

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]hexadecyl 3-methylbutanoate iodide?

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]hexadecyl 3-methylbutanoate iodide is CCCCCCCCCCCCCCCC(OC(=O)CC(C)C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.[I-].

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]hexadecyl 3-methylbutanoate iodide?

The InChIKey is CMTKKTZDJVULOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H64N3O3S.HI/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-25-32(41-33(39)28-30(3)4)38(5)26-23-24-31(29-38)34-35(37-42-36-34)40-27-22-11-9-7-2;/h24,30,32H,6-23,25-29H2,1-5H3;1H/q+1;/p-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]hexadecyl 3-methylbutanoate iodide?

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]hexadecyl 3-methylbutanoate iodide has a molecular weight of 733.89 g/mol, XLogP of 7.13, 25 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]hexadecyl 3-methylbutanoate iodide is sourced from PubChem (CID 172567030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).