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

C32H47NO6PS+ — CID 173350008

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

(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate (PubChem CID 173350008) has the molecular formula C32H47NO6PS+ and a molecular weight of 604.77 g/mol. Its IUPAC name is (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate
• PubChem CID: 173350008
• Molecular Formula: C32H47NO6PS+
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.29
• IUPAC Name: (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3[nH+]cc(C)s3)c2)c1OC
• InChI: InChI=1S/C32H46NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-37-29-20-17-21-30(32(29)36-3)39-40(34,35)38-28-19-16-18-27(23-28)24-31-33-25-26(2)41-31/h16-21,23,25H,4-15,22,24H2,1-3H3,(H,34,35)/p+1
• InChIKey: MSTQCKRSJORNOL-UHFFFAOYSA-O
• XLogP: 9.11
• TPSA: 88.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	9.11
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'}

Frequently Asked Questions

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

The IUPAC name of (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate (CID 173350008) is (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate.

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

The canonical SMILES for (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate is CCCCCCCCCCCCCCOc1cccc(OP(=O)(O)Oc2cccc(Cc3[nH+]cc(C)s3)c2)c1OC.

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

The InChIKey is MSTQCKRSJORNOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H46NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-37-29-20-17-21-30(32(29)36-3)39-40(34,35)38-28-19-16-18-27(23-28)24-31-33-25-26(2)41-31/h16-21,23,25H,4-15,22,24H2,1-3H3,(H,34,35)/p+1.

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

(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate has a molecular weight of 604.77 g/mol, XLogP of 9.11, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 173350008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).