(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate

C27H44NO5PS — CID 14992315

IUPAC(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])OCC[n+]2ccsc2)c1
InChIInChI=1S/C27H44NO5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-31-26-17-16-18-27(24-26)33-34(29,30)32-22-19-28-20-23-35-25-28/h16-18,20,23-25H,2-15,19,21-22H2,1H3
InChIKeyFOXVJKUHVNOWLO-UHFFFAOYSA-N
MW525.69 g/mol
LogP7.46
Rot. Bonds22

About (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate

(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate (PubChem CID 14992315) has the molecular formula C27H44NO5PS and a molecular weight of 525.69 g/mol. Its IUPAC name is (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate.

Molecular Properties

Compound Name(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
PubChem CID14992315
Molecular FormulaC27H44NO5PS
Molecular Weight525.69 g/mol
Exact Mass525.27
IUPAC Name(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])OCC[n+]2ccsc2)c1
InChIInChI=1S/C27H44NO5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-31-26-17-16-18-27(24-26)33-34(29,30)32-22-19-28-20-23-35-25-28/h16-18,20,23-25H,2-15,19,21-22H2,1H3
InChIKeyFOXVJKUHVNOWLO-UHFFFAOYSA-N
XLogP7.46
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.46
H-Bond Donors ≤ 50
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-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
CID 172737748
[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate
CID 14992407
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19878010
1,3-dihexadecoxybenzene
CID 12686834
hexadecyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23641652
(2-methoxy-4-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 14992441
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
N-di(tetradecoxy)phosphoryl-2-(1,3-thiazol-3-ium-3-yl)ethanamine
CID 10101449
[2-ethoxy-3-(4-phenylmethoxynaphthalen-1-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
CID 172683061
N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925049

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate?
The IUPAC name of (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate (CID 14992315) is (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate.
What is the SMILES notation for (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate?
The canonical SMILES for (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate is CCCCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])OCC[n+]2ccsc2)c1.
What is the InChIKey of (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate?
The InChIKey is FOXVJKUHVNOWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44NO5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-31-26-17-16-18-27(24-26)33-34(29,30)32-22-19-28-20-23-35-25-28/h16-18,20,23-25H,2-15,19,21-22H2,1H3.
What are the key properties of (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate?
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate has a molecular weight of 525.69 g/mol, XLogP of 7.46, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate is sourced from PubChem (CID 14992315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).