[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate

C32H56NO6PS — CID 67805818

IUPAC[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(CN2CSC(C)=C2C)c1)OC
InChIInChI=1S/C32H56NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37-25-32(36-4)26-38-40(34,35)39-31-21-19-20-30(23-31)24-33-27-41-29(3)28(33)2/h19-21,23,32H,5-18,22,24-27H2,1-4H3,(H,34,35)
InChIKeyCSACFFBFMQYKNB-UHFFFAOYSA-N
MW613.84 g/mol
LogP9.45
Rot. Bonds25

About [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate

[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate (PubChem CID 67805818) has the molecular formula C32H56NO6PS and a molecular weight of 613.84 g/mol. Its IUPAC name is [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate.

Molecular Properties

Compound Name[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
PubChem CID67805818
Molecular FormulaC32H56NO6PS
Molecular Weight613.84 g/mol
Exact Mass613.36
IUPAC Name[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(CN2CSC(C)=C2C)c1)OC
InChIInChI=1S/C32H56NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37-25-32(36-4)26-38-40(34,35)39-31-21-19-20-30(23-31)24-33-27-41-29(3)28(33)2/h19-21,23,32H,5-18,22,24-27H2,1-4H3,(H,34,35)
InChIKeyCSACFFBFMQYKNB-UHFFFAOYSA-N
XLogP9.45
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate with MolForge

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Related Compounds

[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57146365
[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14819657
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
[3-(3-dodecoxy-2-methylphenoxy)-2-propoxypropyl] [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57171179
[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 19743808
[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743881
[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 19743946
(3-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57025870
(7-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57136777
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
[3-(3-dodecoxy-2-methylphenoxy)-2-methoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57255236

Frequently Asked Questions

What is the IUPAC name of [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate?
The IUPAC name of [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate (CID 67805818) is [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate.
What is the SMILES notation for [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate?
The canonical SMILES for [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(CN2CSC(C)=C2C)c1)OC.
What is the InChIKey of [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate?
The InChIKey is CSACFFBFMQYKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-37-25-32(36-4)26-38-40(34,35)39-31-21-19-20-30(23-31)24-33-27-41-29(3)28(33)2/h19-21,23,32H,5-18,22,24-27H2,1-4H3,(H,34,35).
What are the key properties of [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate?
[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate has a molecular weight of 613.84 g/mol, XLogP of 9.45, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate is sourced from PubChem (CID 67805818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).