3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium

C29H54NO3S+ — CID 88528061

About 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium

3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium (PubChem CID 88528061) has the molecular formula C29H54NO3S+ and a molecular weight of 496.82 g/mol. Its IUPAC name is 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
• PubChem CID: 88528061
• Molecular Formula: C29H54NO3S+
• Molecular Weight: 496.82 g/mol
• Exact Mass: 496.38
• IUPAC Name: 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
• SMILES: CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCCC[n+]2ccsc2)O1
• InChI: InChI=1S/C29H54NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-29-32-26-28(33-29)25-31-23-19-16-13-15-18-21-30-22-24-34-27-30/h22,24,27-29H,2-21,23,25-26H2,1H3/q+1/t28-,29-/m1/s1
• InChIKey: VLQZZPULUNCMPF-FQLXRVMXSA-N
• XLogP: 8.23
• TPSA: 31.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.82
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium?

The IUPAC name of 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium (CID 88528061) is 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium.

What is the SMILES notation for 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium?

The canonical SMILES for 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium is CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCCCCC[n+]2ccsc2)O1.

What is the InChIKey of 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium?

The InChIKey is VLQZZPULUNCMPF-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H54NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-29-32-26-28(33-29)25-31-23-19-16-13-15-18-21-30-22-24-34-27-30/h22,24,27-29H,2-21,23,25-26H2,1H3/q+1/t28-,29-/m1/s1.

What are the key properties of 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium?

3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium has a molecular weight of 496.82 g/mol, XLogP of 8.23, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 88528061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).