3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole

C29H52N3O2S+ — CID 177224638

About 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole

3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole (PubChem CID 177224638) has the molecular formula C29H52N3O2S+ and a molecular weight of 506.82 g/mol. Its IUPAC name is 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
• PubChem CID: 177224638
• Molecular Formula: C29H52N3O2S+
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.38
• IUPAC Name: 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
• SMILES: C=C(CCCCCCCCCCC)OC(C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
• InChI: InChI=1S/C29H52N3O2S/c1-6-8-10-12-13-14-15-16-17-20-25(3)34-26(4)32(5)22-19-21-27(24-32)28-29(31-35-30-28)33-23-18-11-9-7-2/h21,26H,3,6-20,22-24H2,1-2,4-5H3/q+1
• InChIKey: QRDZTTGVVQSTKN-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 44.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole?

The IUPAC name of 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole (CID 177224638) is 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole.

What is the SMILES notation for 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole?

The canonical SMILES for 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole is C=C(CCCCCCCCCCC)OC(C)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.

What is the InChIKey of 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole?

The InChIKey is QRDZTTGVVQSTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N3O2S/c1-6-8-10-12-13-14-15-16-17-20-25(3)34-26(4)32(5)22-19-21-27(24-32)28-29(31-35-30-28)33-23-18-11-9-7-2/h21,26H,3,6-20,22-24H2,1-2,4-5H3/q+1.

What are the key properties of 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole?

3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole has a molecular weight of 506.82 g/mol, XLogP of 8.53, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 177224638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).