[1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate

C29H57NO7P+ — CID 19799100

IUPAC[1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC2CCC1[N+]2(C)C)OC(C)=O
InChIInChI=1S/C29H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-34-23-27(36-25(2)31)24-35-38(32,33)37-29-22-26-19-20-28(29)30(26,3)4/h26-29H,5-24H2,1-4H3/p+1
InChIKeyRXURFBVMOUIWBA-UHFFFAOYSA-O
MW562.75 g/mol
LogP6.93
Rot. Bonds23

About [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate

[1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate (PubChem CID 19799100) has the molecular formula C29H57NO7P+ and a molecular weight of 562.75 g/mol. Its IUPAC name is [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
PubChem CID19799100
Molecular FormulaC29H57NO7P+
Molecular Weight562.75 g/mol
Exact Mass562.39
IUPAC Name[1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC2CCC1[N+]2(C)C)OC(C)=O
InChIInChI=1S/C29H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-34-23-27(36-25(2)31)24-35-38(32,33)37-29-22-26-19-20-28(29)30(26,3)4/h26-29H,5-24H2,1-4H3/p+1
InChIKeyRXURFBVMOUIWBA-UHFFFAOYSA-O
XLogP6.93
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 56.93
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'}

Analyze [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate
CID 19799073
[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate
CID 19799058
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
[1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate
CID 19799039
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
[1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 165315575
[1-henicosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] dodecanoate
CID 165202295
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate
CID 165315308
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate
CID 165256776
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
CID 165212689

Frequently Asked Questions

What is the IUPAC name of [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate?
The IUPAC name of [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate (CID 19799100) is [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate.
What is the SMILES notation for [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate?
The canonical SMILES for [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC2CCC1[N+]2(C)C)OC(C)=O.
What is the InChIKey of [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate?
The InChIKey is RXURFBVMOUIWBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-34-23-27(36-25(2)31)24-35-38(32,33)37-29-22-26-19-20-28(29)30(26,3)4/h26-29H,5-24H2,1-4H3/p+1.
What are the key properties of [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate?
[1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate has a molecular weight of 562.75 g/mol, XLogP of 6.93, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate is sourced from PubChem (CID 19799100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).