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

C23H40IN3O4S — CID 172566970

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

butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide (PubChem CID 172566970) has the molecular formula C23H40IN3O4S and a molecular weight of 581.56 g/mol. Its IUPAC name is butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide.

Molecular Properties

• Compound Name: butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide
• PubChem CID: 172566970
• Molecular Formula: C23H40IN3O4S
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.18
• IUPAC Name: butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide
• SMILES: CCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)OCCCC)C(C)C)C1.[I-]
• InChI: InChI=1S/C23H40N3O4S.HI/c1-6-8-10-11-16-28-21-20(24-31-25-21)19-13-12-14-26(5,17-19)22(18(3)4)30-23(27)29-15-9-7-2;/h13,18,22H,6-12,14-17H2,1-5H3;1H/q+1;/p-1
• InChIKey: GAZARDGQJRVBOU-UHFFFAOYSA-M
• XLogP: 2.67
• TPSA: 70.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide?

The IUPAC name of butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide (CID 172566970) is butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide.

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

The canonical SMILES for butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide is CCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)OCCCC)C(C)C)C1.[I-].

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

The InChIKey is GAZARDGQJRVBOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40N3O4S.HI/c1-6-8-10-11-16-28-21-20(24-31-25-21)19-13-12-14-26(5,17-19)22(18(3)4)30-23(27)29-15-9-7-2;/h13,18,22H,6-12,14-17H2,1-5H3;1H/q+1;/p-1.

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

butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide has a molecular weight of 581.56 g/mol, XLogP of 2.67, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide is sourced from PubChem (CID 172566970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).