[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate

C35H61NO7P+ — CID 19799058

IUPAC[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC2CCC(C1)[N+]2(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C35H60NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-40-28-34(42-35(37)30-21-18-17-19-22-30)29-41-44(38,39)43-33-26-31-23-24-32(27-33)36(31,2)3/h17-19,21-22,31-34H,4-16,20,23-29H2,1-3H3/p+1
InChIKeyMTIBADQGIVFORD-UHFFFAOYSA-O
MW638.85 g/mol
LogP8.61
Rot. Bonds24

About [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate

[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate (PubChem CID 19799058) has the molecular formula C35H61NO7P+ and a molecular weight of 638.85 g/mol. Its IUPAC name is [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate
PubChem CID19799058
Molecular FormulaC35H61NO7P+
Molecular Weight638.85 g/mol
Exact Mass638.42
IUPAC Name[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC2CCC(C1)[N+]2(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C35H60NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-40-28-34(42-35(37)30-21-18-17-19-22-30)29-41-44(38,39)43-33-26-31-23-24-32(27-33)36(31,2)3/h17-19,21-22,31-34H,4-16,20,23-29H2,1-3H3/p+1
InChIKeyMTIBADQGIVFORD-UHFFFAOYSA-O
XLogP8.61
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 58.61
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

[1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 19799100
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660
(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate
CID 19799073
[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-pentadecoxypropan-2-yl] henicosanoate
CID 165212689
[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-tetracosoxypropan-2-yl] tridecanoate
CID 165217468
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate
CID 165229371
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] pentadecanoate
CID 52928437
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] tricosanoate
CID 165317777

Frequently Asked Questions

What is the IUPAC name of [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate?
The IUPAC name of [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate (CID 19799058) is [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate.
What is the SMILES notation for [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate?
The canonical SMILES for [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC2CCC(C1)[N+]2(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate?
The InChIKey is MTIBADQGIVFORD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H60NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-40-28-34(42-35(37)30-21-18-17-19-22-30)29-41-44(38,39)43-33-26-31-23-24-32(27-33)36(31,2)3/h17-19,21-22,31-34H,4-16,20,23-29H2,1-3H3/p+1.
What are the key properties of [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate?
[1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate has a molecular weight of 638.85 g/mol, XLogP of 8.61, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] benzoate is sourced from PubChem (CID 19799058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).