[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate

C31H44NO5PS — CID 14992407

IUPAC[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1
InChIInChI=1S/C31H44NO5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-35-29-18-16-20-31(23-29)37-38(33,34)36-30-19-15-17-28(22-30)25-32-24-27(2)39-26-32/h15-20,22-24,26H,3-14,21,25H2,1-2H3
InChIKeyYFDPNMWFLAILNE-UHFFFAOYSA-N
MW573.74 g/mol
LogP8.40
Rot. Bonds20

About [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate

[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate (PubChem CID 14992407) has the molecular formula C31H44NO5PS and a molecular weight of 573.74 g/mol. Its IUPAC name is [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate.

Molecular Properties

Compound Name[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate
PubChem CID14992407
Molecular FormulaC31H44NO5PS
Molecular Weight573.74 g/mol
Exact Mass573.27
IUPAC Name[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate
SMILESCCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1
InChIInChI=1S/C31H44NO5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-35-29-18-16-20-31(23-29)37-38(33,34)36-30-19-15-17-28(22-30)25-32-24-27(2)39-26-32/h15-20,22-24,26H,3-14,21,25H2,1-2H3
InChIKeyYFDPNMWFLAILNE-UHFFFAOYSA-N
XLogP8.40
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 58.40
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

(2-methoxy-4-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 14992441
(2-acetyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 14992473
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 172739470
(4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992484
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992454
N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(3-tetradecoxyphenyl)methyl]propanamide bromide
CID 19924563
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
CID 14992315
(2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
CID 172740072
[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 19743946
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
CID 19924256
1-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea
CID 19925508

Frequently Asked Questions

What is the IUPAC name of [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate?
The IUPAC name of [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate (CID 14992407) is [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate.
What is the SMILES notation for [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate?
The canonical SMILES for [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate is CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1.
What is the InChIKey of [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate?
The InChIKey is YFDPNMWFLAILNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44NO5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-35-29-18-16-20-31(23-29)37-38(33,34)36-30-19-15-17-28(22-30)25-32-24-27(2)39-26-32/h15-20,22-24,26H,3-14,21,25H2,1-2H3.
What are the key properties of [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate?
[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate has a molecular weight of 573.74 g/mol, XLogP of 8.40, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] (3-tetradecoxyphenyl) phosphate is sourced from PubChem (CID 14992407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).