[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate

C33H57NO7P+ — CID 67938565

IUPAC[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COP1(=O)OC2CCC[N+](C)(C)C2O1)OC(=O)c1ccccc1
InChIInChI=1S/C33H57NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-37-27-30(39-33(35)29-22-18-17-19-23-29)28-38-42(36)40-31-24-21-25-34(2,3)32(31)41-42/h17-19,22-23,30-32H,4-16,20-21,24-28H2,1-3H3/q+1
InChIKeyWFHDRSDPIGWGAR-UHFFFAOYSA-N
MW610.79 g/mol
LogP8.45
Rot. Bonds22

About [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate

[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate (PubChem CID 67938565) has the molecular formula C33H57NO7P+ and a molecular weight of 610.79 g/mol. Its IUPAC name is [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate
PubChem CID67938565
Molecular FormulaC33H57NO7P+
Molecular Weight610.79 g/mol
Exact Mass610.39
IUPAC Name[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COP1(=O)OC2CCC[N+](C)(C)C2O1)OC(=O)c1ccccc1
InChIInChI=1S/C33H57NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-37-27-30(39-33(35)29-22-18-17-19-23-29)28-38-42(36)40-31-24-21-25-34(2,3)32(31)41-42/h17-19,22-23,30-32H,4-16,20-21,24-28H2,1-3H3/q+1
InChIKeyWFHDRSDPIGWGAR-UHFFFAOYSA-N
XLogP8.45
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 58.45
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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Frequently Asked Questions

What is the IUPAC name of [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate?
The IUPAC name of [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate (CID 67938565) is [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate.
What is the SMILES notation for [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate?
The canonical SMILES for [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate is CCCCCCCCCCCCCCCCOCC(COP1(=O)OC2CCC[N+](C)(C)C2O1)OC(=O)c1ccccc1.
What is the InChIKey of [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate?
The InChIKey is WFHDRSDPIGWGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-37-27-30(39-33(35)29-22-18-17-19-23-29)28-38-42(36)40-31-24-21-25-34(2,3)32(31)41-42/h17-19,22-23,30-32H,4-16,20-21,24-28H2,1-3H3/q+1.
What are the key properties of [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate?
[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate has a molecular weight of 610.79 g/mol, XLogP of 8.45, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate is sourced from PubChem (CID 67938565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).