3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate

C37H63NO6S2 — CID 14785909

About 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate

3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate (PubChem CID 14785909) has the molecular formula C37H63NO6S2 and a molecular weight of 682.05 g/mol. Its IUPAC name is 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
• PubChem CID: 14785909
• Molecular Formula: C37H63NO6S2
• Molecular Weight: 682.05 g/mol
• Exact Mass: 681.41
• IUPAC Name: 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
• SMILES: CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C30H56NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-33-27-29(34-30)26-32-24-20-17-16-19-22-31-23-25-35-28-31;1-6-2-4-7(5-3-6)11(8,9)10/h23,25,28-30H,2-22,24,26-27H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: UXXXPGMTQBWKHT-UHFFFAOYSA-M
• XLogP: 9.51
• TPSA: 88.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.05
LogP ≤ 5	9.51
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate?

The IUPAC name of 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate (CID 14785909) is 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate.

What is the SMILES notation for 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate?

The canonical SMILES for 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate?

The InChIKey is UXXXPGMTQBWKHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H56NO3S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-33-27-29(34-30)26-32-24-20-17-16-19-22-31-23-25-35-28-31;1-6-2-4-7(5-3-6)11(8,9)10/h23,25,28-30H,2-22,24,26-27H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate?

3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 682.05 g/mol, XLogP of 9.51, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 14785909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).