(2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate

C33H46NO6PS — CID 14992473

About (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate

(2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate (PubChem CID 14992473) has the molecular formula C33H46NO6PS and a molecular weight of 615.77 g/mol. Its IUPAC name is (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate.

Molecular Properties

• Compound Name: (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
• PubChem CID: 14992473
• Molecular Formula: C33H46NO6PS
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.28
• IUPAC Name: (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
• SMILES: CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1C(C)=O
• InChI: InChI=1S/C33H46NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-31-20-17-21-32(33(31)28(3)35)40-41(36,37)39-30-19-16-18-29(23-30)25-34-24-27(2)42-26-34/h16-21,23-24,26H,4-15,22,25H2,1-3H3
• InChIKey: SXMVOGDKZARCJP-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 88.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	8.60
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The IUPAC name of (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate (CID 14992473) is (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate.

What is the SMILES notation for (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The canonical SMILES for (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate is CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1C(C)=O.

What is the InChIKey of (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The InChIKey is SXMVOGDKZARCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-31-20-17-21-32(33(31)28(3)35)40-41(36,37)39-30-19-16-18-29(23-30)25-34-24-27(2)42-26-34/h16-21,23-24,26H,4-15,22,25H2,1-3H3.

What are the key properties of (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

(2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate has a molecular weight of 615.77 g/mol, XLogP of 8.60, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate is sourced from PubChem (CID 14992473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).