[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium

C31H57NO7P+ — CID 14819657

IUPAC[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[N+](C)(C)C)c1)OC(C)=O
InChIInChI=1S/C31H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-26-31(38-28(2)33)27-37-40(34,35)39-30-22-20-21-29(24-30)25-32(3,4)5/h20-22,24,31H,6-19,23,25-27H2,1-5H3/p+1
InChIKeyWCRZELFCIPFLJL-UHFFFAOYSA-O
MW586.77 g/mol
LogP7.82
Rot. Bonds25

About [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium

[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium (PubChem CID 14819657) has the molecular formula C31H57NO7P+ and a molecular weight of 586.77 g/mol. Its IUPAC name is [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
PubChem CID14819657
Molecular FormulaC31H57NO7P+
Molecular Weight586.77 g/mol
Exact Mass586.39
IUPAC Name[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[N+](C)(C)C)c1)OC(C)=O
InChIInChI=1S/C31H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-26-31(38-28(2)33)27-37-40(34,35)39-30-22-20-21-29(24-30)25-32(3,4)5/h20-22,24,31H,6-19,23,25-27H2,1-5H3/p+1
InChIKeyWCRZELFCIPFLJL-UHFFFAOYSA-O
XLogP7.82
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 57.82
H-Bond Donors ≤ 51
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_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
[3-[(4,5-dimethyl-2H-1,3-thiazol-3-yl)methyl]phenyl] (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 67805818
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838
2-[[2-acetyloxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138161912
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
CID 57097778
[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743881

Frequently Asked Questions

What is the IUPAC name of [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium?
The IUPAC name of [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium (CID 14819657) is [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium.
What is the SMILES notation for [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium?
The canonical SMILES for [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C[N+](C)(C)C)c1)OC(C)=O.
What is the InChIKey of [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium?
The InChIKey is WCRZELFCIPFLJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36-26-31(38-28(2)33)27-37-40(34,35)39-30-22-20-21-29(24-30)25-32(3,4)5/h20-22,24,31H,6-19,23,25-27H2,1-5H3/p+1.
What are the key properties of [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium?
[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium has a molecular weight of 586.77 g/mol, XLogP of 7.82, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium is sourced from PubChem (CID 14819657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).