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

C27H47ClN3O3S+ — CID 177224764

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

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl carbonochloridate (PubChem CID 177224764) has the molecular formula C27H47ClN3O3S+ and a molecular weight of 529.21 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 carbonochloridate.

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 carbonochloridate
• PubChem CID: 177224764
• Molecular Formula: C27H47ClN3O3S+
• Molecular Weight: 529.21 g/mol
• Exact Mass: 528.30
• IUPAC Name: 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl carbonochloridate
• SMILES: CCCCCCCCCCCC(OC(=O)Cl)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1
• InChI: InChI=1S/C27H47ClN3O3S/c1-4-6-8-10-11-12-13-14-15-19-24(34-27(28)32)31(3)20-17-18-23(22-31)25-26(30-35-29-25)33-21-16-9-7-5-2/h18,24H,4-17,19-22H2,1-3H3/q+1
• InChIKey: IECKDSLWQVZQJP-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 61.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.21
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', '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 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl carbonochloridate?

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 carbonochloridate (CID 177224764) is 1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl carbonochloridate.

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 carbonochloridate?

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 carbonochloridate is CCCCCCCCCCCC(OC(=O)Cl)[N+]1(C)CCC=C(c2nsnc2OCCCCCC)C1.

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 carbonochloridate?

The InChIKey is IECKDSLWQVZQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47ClN3O3S/c1-4-6-8-10-11-12-13-14-15-19-24(34-27(28)32)31(3)20-17-18-23(22-31)25-26(30-35-29-25)33-21-16-9-7-5-2/h18,24H,4-17,19-22H2,1-3H3/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 carbonochloridate?

1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl carbonochloridate has a molecular weight of 529.21 g/mol, XLogP of 8.35, 19 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]dodecyl carbonochloridate is sourced from PubChem (CID 177224764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).