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

C27H45NO5PS+ — CID 14992316

IUPAC(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen 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/p+1
InChIKeyFOXVJKUHVNOWLO-UHFFFAOYSA-O
MW526.70 g/mol
LogP8.09
Rot. Bonds22

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

(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate (PubChem CID 14992316) has the molecular formula C27H45NO5PS+ and a molecular weight of 526.70 g/mol. Its IUPAC name is (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
PubChem CID14992316
Molecular FormulaC27H45NO5PS+
Molecular Weight526.70 g/mol
Exact Mass526.28
IUPAC Name(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen 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/p+1
InChIKeyFOXVJKUHVNOWLO-UHFFFAOYSA-O
XLogP8.09
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 phosphate
CID 14992315
(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19878010
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
hexyl phenyl hydrogen phosphate
CID 66863526
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
(3-dodecoxyphenyl) [4-(quinolin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 70365131
1,3-dihexadecoxybenzene
CID 12686834
N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925049
2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925333
[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
CID 172737748

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate?
The IUPAC name of (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate (CID 14992316) is (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate.
What is the SMILES notation for (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate?
The canonical SMILES for (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen 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 hydrogen phosphate?
The InChIKey is FOXVJKUHVNOWLO-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate?
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate has a molecular weight of 526.70 g/mol, XLogP of 8.09, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate is sourced from PubChem (CID 14992316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).