2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium

C32H53NO7P+ — CID 19868584

IUPAC2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCOc1cccc2c(OCC(COP(O)OCC[N+](C)(C)C)OC(C)=O)cccc12
InChIInChI=1S/C32H53NO7P/c1-6-7-8-9-10-11-12-13-14-15-23-36-31-20-16-19-30-29(31)18-17-21-32(30)37-25-28(40-27(2)34)26-39-41(35)38-24-22-33(3,4)5/h16-21,28,35H,6-15,22-26H2,1-5H3/q+1
InChIKeyWSRQJLIYAUBIOA-UHFFFAOYSA-N
MW594.75 g/mol
LogP7.41
Rot. Bonds23

About 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium

2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium (PubChem CID 19868584) has the molecular formula C32H53NO7P+ and a molecular weight of 594.75 g/mol. Its IUPAC name is 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium
PubChem CID19868584
Molecular FormulaC32H53NO7P+
Molecular Weight594.75 g/mol
Exact Mass594.36
IUPAC Name2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCOc1cccc2c(OCC(COP(O)OCC[N+](C)(C)C)OC(C)=O)cccc12
InChIInChI=1S/C32H53NO7P/c1-6-7-8-9-10-11-12-13-14-15-23-36-31-20-16-19-30-29(31)18-17-21-32(30)37-25-28(40-27(2)34)26-39-41(35)38-24-22-33(3,4)5/h16-21,28,35H,6-15,22-26H2,1-5H3/q+1
InChIKeyWSRQJLIYAUBIOA-UHFFFAOYSA-N
XLogP7.41
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 57.41
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate
CID 54480120
2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 21242383
2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19866536
(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
5-pentoxynaphthalen-1-ol
CID 67823980
[(2R)-1-amino-3-naphthalen-1-yloxypropan-2-yl] acetate
CID 102063111
1,2,3-tridodecoxybenzene
CID 11308140
1,4-didodecoxynaphthalene
CID 21304164
1,2,3-trihexadecoxybenzene
CID 15518170
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium (CID 19868584) is 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium is CCCCCCCCCCCCOc1cccc2c(OCC(COP(O)OCC[N+](C)(C)C)OC(C)=O)cccc12.
What is the InChIKey of 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The InChIKey is WSRQJLIYAUBIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO7P/c1-6-7-8-9-10-11-12-13-14-15-23-36-31-20-16-19-30-29(31)18-17-21-32(30)37-25-28(40-27(2)34)26-39-41(35)38-24-22-33(3,4)5/h16-21,28,35H,6-15,22-26H2,1-5H3/q+1.
What are the key properties of 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium?
2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium has a molecular weight of 594.75 g/mol, XLogP of 7.41, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 19868584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).