(2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate

C37H56NO5PS — CID 172806398

IUPAC(2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
SMILESCCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)([O-])Oc2ccccc2C[n+]2ccsc2C)cc1C(C)(C)C
InChIInChI=1S/C37H56NO5PS/c1-9-10-11-12-13-14-15-16-17-20-24-41-34-26-32(37(6,7)8)35(27-31(34)36(3,4)5)43-44(39,40)42-33-22-19-18-21-30(33)28-38-23-25-45-29(38)2/h18-19,21-23,25-27H,9-17,20,24,28H2,1-8H3
InChIKeyRONDEVLWZKQVBI-UHFFFAOYSA-N
MW657.90 g/mol
LogP10.21
Rot. Bonds18

About (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate

(2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate (PubChem CID 172806398) has the molecular formula C37H56NO5PS and a molecular weight of 657.90 g/mol. Its IUPAC name is (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate.

Molecular Properties

Compound Name(2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
PubChem CID172806398
Molecular FormulaC37H56NO5PS
Molecular Weight657.90 g/mol
Exact Mass657.36
IUPAC Name(2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
SMILESCCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)([O-])Oc2ccccc2C[n+]2ccsc2C)cc1C(C)(C)C
InChIInChI=1S/C37H56NO5PS/c1-9-10-11-12-13-14-15-16-17-20-24-41-34-26-32(37(6,7)8)35(27-31(34)36(3,4)5)43-44(39,40)42-33-22-19-18-21-30(33)28-38-23-25-45-29(38)2/h18-19,21-23,25-27H,9-17,20,24,28H2,1-8H3
InChIKeyRONDEVLWZKQVBI-UHFFFAOYSA-N
XLogP10.21
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.90
LogP ≤ 510.21
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

1-(4-methoxy-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
CID 19923999
1-(4-chloro-2-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea bromide
CID 19924438
2-(4-tert-butyl-3-tetradecoxyphenoxy)-N-[3-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
CID 19925322
bis(2-heptylphenyl) phosphate;zinc
CID 140565321
2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19923895
1-(2-chloro-4-tetradecoxyphenyl)-3-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
CID 19924011
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992454
1-tert-butyl-2-heptoxybenzene
CID 64763672
bis(bis(2-butylphenyl) phosphate);nickel(2+)
CID 88827321
[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
CID 15719141
3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid
CID 67819868
1-ethyl-2-heptoxybenzene
CID 22723794

Frequently Asked Questions

What is the IUPAC name of (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?
The IUPAC name of (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate (CID 172806398) is (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate.
What is the SMILES notation for (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?
The canonical SMILES for (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate is CCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)([O-])Oc2ccccc2C[n+]2ccsc2C)cc1C(C)(C)C.
What is the InChIKey of (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?
The InChIKey is RONDEVLWZKQVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56NO5PS/c1-9-10-11-12-13-14-15-16-17-20-24-41-34-26-32(37(6,7)8)35(27-31(34)36(3,4)5)43-44(39,40)42-33-22-19-18-21-30(33)28-38-23-25-45-29(38)2/h18-19,21-23,25-27H,9-17,20,24,28H2,1-8H3.
What are the key properties of (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?
(2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate has a molecular weight of 657.90 g/mol, XLogP of 10.21, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-ditert-butyl-4-dodecoxyphenyl) [2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate is sourced from PubChem (CID 172806398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).