(4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate

C35H51NO6PS+ — CID 14992484

About (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate

(4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate (PubChem CID 14992484) has the molecular formula C35H51NO6PS+ and a molecular weight of 644.84 g/mol. Its IUPAC name is (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
• PubChem CID: 14992484
• Molecular Formula: C35H51NO6PS+
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.32
• IUPAC Name: (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCOc1ccc(OP(=O)(O)Oc2cccc(C[n+]3csc(C)c3)c2)c(C(=O)CCCCC)c1
• InChI: InChI=1S/C35H50NO6PS/c1-4-6-8-9-10-11-12-13-14-16-23-40-31-21-22-35(33(25-31)34(37)20-15-7-5-2)42-43(38,39)41-32-19-17-18-30(24-32)27-36-26-29(3)44-28-36/h17-19,21-22,24-26,28H,4-16,20,23,27H2,1-3H3/p+1
• InChIKey: ZYKSWVVZCGMXJP-UHFFFAOYSA-O
• XLogP: 10.01
• TPSA: 85.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

The IUPAC name of (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate (CID 14992484) is (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate.

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

The canonical SMILES for (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1ccc(OP(=O)(O)Oc2cccc(C[n+]3csc(C)c3)c2)c(C(=O)CCCCC)c1.

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

The InChIKey is ZYKSWVVZCGMXJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H50NO6PS/c1-4-6-8-9-10-11-12-13-14-16-23-40-31-21-22-35(33(25-31)34(37)20-15-7-5-2)42-43(38,39)41-32-19-17-18-30(24-32)27-36-26-29(3)44-28-36/h17-19,21-22,24-26,28H,4-16,20,23,27H2,1-3H3/p+1.

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

(4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate has a molecular weight of 644.84 g/mol, XLogP of 10.01, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 14992484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).