(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate

C31H53NO6PS+ — CID 19743830

IUPAC(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1ccccc1C[n+]1ccsc1)OCC
InChIInChI=1S/C31H52NO6PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-26-30(36-4-2)27-37-39(33,34)38-31-21-18-17-20-29(31)25-32-22-24-40-28-32/h17-18,20-22,24,28,30H,3-16,19,23,25-27H2,1-2H3/p+1
InChIKeyGGPGYLKNKHSYBG-UHFFFAOYSA-O
MW598.81 g/mol
LogP8.48
Rot. Bonds26

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

(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 19743830) has the molecular formula C31H53NO6PS+ and a molecular weight of 598.81 g/mol. Its IUPAC name is (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
PubChem CID19743830
Molecular FormulaC31H53NO6PS+
Molecular Weight598.81 g/mol
Exact Mass598.33
IUPAC Name(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1ccccc1C[n+]1ccsc1)OCC
InChIInChI=1S/C31H52NO6PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-26-30(36-4-2)27-37-39(33,34)38-31-21-18-17-20-29(31)25-32-22-24-40-28-32/h17-18,20-22,24,28,30H,3-16,19,23,25-27H2,1-2H3/p+1
InChIKeyGGPGYLKNKHSYBG-UHFFFAOYSA-O
XLogP8.48
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 58.48
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-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
3-[6-(2-ethoxy-3-hexadecoxypropoxy)hexyl]-1,3-thiazol-3-ium
CID 70484290
[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57149413
(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19878010
[2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate
CID 19743799
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
CID 10741527
[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
CID 172737748
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-pyridin-1-ium-1-ylethyl phosphate
CID 177398037

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate (CID 19743830) is (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1ccccc1C[n+]1ccsc1)OCC.
What is the InChIKey of (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is GGPGYLKNKHSYBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H52NO6PS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-23-35-26-30(36-4-2)27-37-39(33,34)38-31-21-18-17-20-29(31)25-32-22-24-40-28-32/h17-18,20-22,24,28,30H,3-16,19,23,25-27H2,1-2H3/p+1.
What are the key properties of (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 598.81 g/mol, XLogP of 8.48, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 19743830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).