[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium

C30H57NO6P+ — CID 14992376

IUPAC[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[N+](C)(C)C)c1)OC
InChIInChI=1S/C30H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35-26-30(34-5)27-36-38(32,33)37-29-22-20-21-28(24-29)25-31(2,3)4/h20-22,24,30H,6-19,23,25-27H2,1-5H3/p+1
InChIKeyRHYOCUDXKVULPM-UHFFFAOYSA-O
MW558.76 g/mol
LogP7.90
Rot. Bonds25

About [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium

[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium (PubChem CID 14992376) has the molecular formula C30H57NO6P+ and a molecular weight of 558.76 g/mol. Its IUPAC name is [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
PubChem CID14992376
Molecular FormulaC30H57NO6P+
Molecular Weight558.76 g/mol
Exact Mass558.39
IUPAC Name[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[N+](C)(C)C)c1)OC
InChIInChI=1S/C30H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35-26-30(34-5)27-36-38(32,33)37-29-22-20-21-28(24-29)25-31(2,3)4/h20-22,24,30H,6-19,23,25-27H2,1-5H3/p+1
InChIKeyRHYOCUDXKVULPM-UHFFFAOYSA-O
XLogP7.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 57.90
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_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14819657
[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 67805818
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743881
[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 19743808
2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 3081203
(3-hexadecoxy-2-methoxypropyl) [4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl] hydrogen phosphate
CID 57146365
[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743943
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791

Frequently Asked Questions

What is the IUPAC name of [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium?
The IUPAC name of [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium (CID 14992376) is [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium.
What is the SMILES notation for [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium?
The canonical SMILES for [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[N+](C)(C)C)c1)OC.
What is the InChIKey of [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium?
The InChIKey is RHYOCUDXKVULPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35-26-30(34-5)27-36-38(32,33)37-29-22-20-21-28(24-29)25-31(2,3)4/h20-22,24,30H,6-19,23,25-27H2,1-5H3/p+1.
What are the key properties of [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium?
[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium has a molecular weight of 558.76 g/mol, XLogP of 7.90, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium is sourced from PubChem (CID 14992376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).