(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate

C32H41NO5PS+ — CID 19878010

IUPAC(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cc2ccccc2cc1OP(=O)(O)Oc1cccc(C[n+]2ccsc2)c1
InChIInChI=1S/C32H40NO5PS/c1-2-3-4-5-6-7-8-9-10-13-20-36-31-23-28-16-11-12-17-29(28)24-32(31)38-39(34,35)37-30-18-14-15-27(22-30)25-33-19-21-40-26-33/h11-12,14-19,21-24,26H,2-10,13,20,25H2,1H3/p+1
InChIKeyAFODUPFUHTYKMS-UHFFFAOYSA-O
MW582.72 g/mol
LogP9.10
Rot. Bonds18

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

(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 19878010) has the molecular formula C32H41NO5PS+ and a molecular weight of 582.72 g/mol. Its IUPAC name is (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
PubChem CID19878010
Molecular FormulaC32H41NO5PS+
Molecular Weight582.72 g/mol
Exact Mass582.24
IUPAC Name(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cc2ccccc2cc1OP(=O)(O)Oc1cccc(C[n+]2ccsc2)c1
InChIInChI=1S/C32H40NO5PS/c1-2-3-4-5-6-7-8-9-10-13-20-36-31-23-28-16-11-12-17-29(28)24-32(31)38-39(34,35)37-30-18-14-15-27(22-30)25-33-19-21-40-26-33/h11-12,14-19,21-24,26H,2-10,13,20,25H2,1H3/p+1
InChIKeyAFODUPFUHTYKMS-UHFFFAOYSA-O
XLogP9.10
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 59.10
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-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
(3-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57025870
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl hydrogen phosphate
CID 14992316
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992454
[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
CID 172737748
(4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992484
2-(3-tetradecoxyphenyl)-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925333
N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925049
[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
CID 15719141
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924730
(3-hexadecoxyphenyl) 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
CID 14992315

Frequently Asked Questions

What is the IUPAC name of (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The IUPAC name of (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate (CID 19878010) is (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate.
What is the SMILES notation for (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The canonical SMILES for (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cc2ccccc2cc1OP(=O)(O)Oc1cccc(C[n+]2ccsc2)c1.
What is the InChIKey of (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
The InChIKey is AFODUPFUHTYKMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40NO5PS/c1-2-3-4-5-6-7-8-9-10-13-20-36-31-23-28-16-11-12-17-29(28)24-32(31)38-39(34,35)37-30-18-14-15-27(22-30)25-33-19-21-40-26-33/h11-12,14-19,21-24,26H,2-10,13,20,25H2,1H3/p+1.
What are the key properties of (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?
(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 582.72 g/mol, XLogP of 9.10, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 19878010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).