(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate

C31H54NO6PS — CID 57146365

IUPAC(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1ccc(CN2C=C(C)SC2)cc1)OC
InChIInChI=1S/C31H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-25-31(35-3)26-37-39(33,34)38-30-20-18-29(19-21-30)24-32-23-28(2)40-27-32/h18-21,23,31H,4-17,22,24-27H2,1-3H3,(H,33,34)
InChIKeyOXPCDTYUVHHXEB-UHFFFAOYSA-N
MW599.82 g/mol
LogP9.06
Rot. Bonds25

About (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate

(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate (PubChem CID 57146365) has the molecular formula C31H54NO6PS and a molecular weight of 599.82 g/mol. Its IUPAC name is (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
PubChem CID57146365
Molecular FormulaC31H54NO6PS
Molecular Weight599.82 g/mol
Exact Mass599.34
IUPAC Name(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1ccc(CN2C=C(C)SC2)cc1)OC
InChIInChI=1S/C31H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-25-31(35-3)26-37-39(33,34)38-30-20-18-29(19-21-30)24-32-23-28(2)40-27-32/h18-21,23,31H,4-17,22,24-27H2,1-3H3,(H,33,34)
InChIKeyOXPCDTYUVHHXEB-UHFFFAOYSA-N
XLogP9.06
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate with MolForge

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Related Compounds

[3-(3-dodecoxy-2-methylphenoxy)-2-methoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57255236
[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 67805818
3-[[2-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-5-methyl-2H-1,3-thiazole
CID 57293460
[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57149413
[3-(3-dodecoxy-2-methylphenoxy)-2-ethoxypropyl] [4-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57078560
[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide
CID 57312720
N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57078016
4-chloro-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
CID 57266833
2-(4-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342703
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342290

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate?
The IUPAC name of (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate (CID 57146365) is (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate.
What is the SMILES notation for (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate?
The canonical SMILES for (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1ccc(CN2C=C(C)SC2)cc1)OC.
What is the InChIKey of (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate?
The InChIKey is OXPCDTYUVHHXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-25-31(35-3)26-37-39(33,34)38-30-20-18-29(19-21-30)24-32-23-28(2)40-27-32/h18-21,23,31H,4-17,22,24-27H2,1-3H3,(H,33,34).
What are the key properties of (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate?
(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate has a molecular weight of 599.82 g/mol, XLogP of 9.06, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 57146365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).