(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate

C32H55NO6PS+ — CID 19743964

IUPAC(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[n+]2ccsc2)c1)OCCC
InChIInChI=1S/C32H54NO6PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-32(37-22-4-2)28-38-40(34,35)39-31-20-18-19-30(25-31)26-33-21-24-41-29-33/h18-21,24-25,29,32H,3-17,22-23,26-28H2,1-2H3/p+1
InChIKeyBMGIZIMZMQLAQY-UHFFFAOYSA-O
MW612.83 g/mol
LogP8.87
Rot. Bonds27

About (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate

(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 19743964) has the molecular formula C32H55NO6PS+ and a molecular weight of 612.83 g/mol. Its IUPAC name is (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
PubChem CID19743964
Molecular FormulaC32H55NO6PS+
Molecular Weight612.83 g/mol
Exact Mass612.35
IUPAC Name(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[n+]2ccsc2)c1)OCCC
InChIInChI=1S/C32H54NO6PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-32(37-22-4-2)28-38-40(34,35)39-31-20-18-19-30(25-31)26-33-21-24-41-29-33/h18-21,24-25,29,32H,3-17,22-23,26-28H2,1-2H3/p+1
InChIKeyBMGIZIMZMQLAQY-UHFFFAOYSA-O
XLogP8.87
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19878010
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743830
[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
CID 172737748
[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
[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-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14819657
[2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate
CID 19743799
[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 67805818
[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 19743946

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate (CID 19743964) is (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[n+]2ccsc2)c1)OCCC.
What is the InChIKey of (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is BMGIZIMZMQLAQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H54NO6PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-36-27-32(37-22-4-2)28-38-40(34,35)39-31-20-18-19-30(25-31)26-33-21-24-41-29-33/h18-21,24-25,29,32H,3-17,22-23,26-28H2,1-2H3/p+1.
What are the key properties of (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 612.83 g/mol, XLogP of 8.87, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 19743964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).