(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate

C37H57NO5PS+ — CID 14992454

About (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate

(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate (PubChem CID 14992454) has the molecular formula C37H57NO5PS+ and a molecular weight of 658.91 g/mol. Its IUPAC name is (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
• PubChem CID: 14992454
• Molecular Formula: C37H57NO5PS+
• Molecular Weight: 658.91 g/mol
• Exact Mass: 658.37
• IUPAC Name: (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)(O)Oc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C
• InChI: InChI=1S/C37H56NO5PS/c1-9-10-11-12-13-14-15-16-17-18-22-41-34-24-33(37(6,7)8)35(25-32(34)36(3,4)5)43-44(39,40)42-31-21-19-20-30(23-31)27-38-26-29(2)45-28-38/h19-21,23-26,28H,9-18,22,27H2,1-8H3/p+1
• InChIKey: ABJVOKFFSVZWAP-UHFFFAOYSA-O
• XLogP: 10.85
• TPSA: 68.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.91
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

The IUPAC name of (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate (CID 14992454) is (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate.

What is the SMILES notation for (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

The canonical SMILES for (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)(O)Oc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C.

What is the InChIKey of (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

The InChIKey is ABJVOKFFSVZWAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H56NO5PS/c1-9-10-11-12-13-14-15-16-17-18-22-41-34-24-33(37(6,7)8)35(25-32(34)36(3,4)5)43-44(39,40)42-31-21-19-20-30(23-31)27-38-26-29(2)45-28-38/h19-21,23-26,28H,9-18,22,27H2,1-8H3/p+1.

What are the key properties of (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate has a molecular weight of 658.91 g/mol, XLogP of 10.85, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 14992454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).