(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate

C31H60NO7P — CID 19799073

IUPAC(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1CC2CCC(C1)[N+]2(C)C)OC(C)=O
InChIInChI=1S/C31H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-25-31(39-27(2)33)26-38-40(34,35)37-24-28-22-29-19-20-30(23-28)32(29,3)4/h28-31H,5-26H2,1-4H3
InChIKeyCEFOLVDAVGMMQK-UHFFFAOYSA-N
MW589.80 g/mol
LogP6.93
Rot. Bonds24

About (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate

(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate (PubChem CID 19799073) has the molecular formula C31H60NO7P and a molecular weight of 589.80 g/mol. Its IUPAC name is (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate.

Molecular Properties

Compound Name(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate
PubChem CID19799073
Molecular FormulaC31H60NO7P
Molecular Weight589.80 g/mol
Exact Mass589.41
IUPAC Name(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1CC2CCC(C1)[N+]2(C)C)OC(C)=O
InChIInChI=1S/C31H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-25-31(39-27(2)33)26-38-40(34,35)37-24-28-22-29-19-20-30(23-28)32(29,3)4/h28-31H,5-26H2,1-4H3
InChIKeyCEFOLVDAVGMMQK-UHFFFAOYSA-N
XLogP6.93
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 56.93
H-Bond Donors ≤ 50
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-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 19799100
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate
CID 19799058
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997
(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165230799
[1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate
CID 19799039
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
CID 57097778
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[(2R)-3-hexadecoxy-2-methoxypropyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl phosphate
CID 177486261
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate?
The IUPAC name of (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate (CID 19799073) is (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate.
What is the SMILES notation for (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate?
The canonical SMILES for (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC1CC2CCC(C1)[N+]2(C)C)OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate?
The InChIKey is CEFOLVDAVGMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-25-31(39-27(2)33)26-38-40(34,35)37-24-28-22-29-19-20-30(23-28)32(29,3)4/h28-31H,5-26H2,1-4H3.
What are the key properties of (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate?
(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate has a molecular weight of 589.80 g/mol, XLogP of 6.93, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate is sourced from PubChem (CID 19799073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).