[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-octadecoxybutan-2-yl] acetate

C31H61NO7P+ — CID 67938452

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-octadecoxybutan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCOC(C)C(COP1(=O)OC2CCC[N+](C)(C)C2O1)OC(C)=O
InChIInChI=1S/C31H61NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-27(2)30(37-28(3)33)26-36-40(34)38-29-23-22-24-32(4,5)31(29)39-40/h27,29-31H,6-26H2,1-5H3/q+1
InChIKeyOWEVVQGYKOSQDU-UHFFFAOYSA-N
MW590.80 g/mol
LogP8.32
Rot. Bonds23

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-octadecoxybutan-2-yl] acetate

[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-octadecoxybutan-2-yl] acetate (PubChem CID 67938452) has the molecular formula C31H61NO7P+ and a molecular weight of 590.80 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-octadecoxybutan-2-yl] acetate.

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-octadecoxybutan-2-yl] acetate
PubChem CID67938452
Molecular FormulaC31H61NO7P+
Molecular Weight590.80 g/mol
Exact Mass590.42
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-octadecoxybutan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCOC(C)C(COP1(=O)OC2CCC[N+](C)(C)C2O1)OC(C)=O
InChIInChI=1S/C31H61NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-27(2)30(37-28(3)33)26-36-40(34)38-29-23-22-24-32(4,5)31(29)39-40/h27,29-31H,6-26H2,1-5H3/q+1
InChIKeyOWEVVQGYKOSQDU-UHFFFAOYSA-N
XLogP8.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 58.32
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'}

Analyze [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-octadecoxybutan-2-yl] acetate with MolForge

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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-octadecoxybutan-2-yl] acetate?
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-octadecoxybutan-2-yl] acetate (CID 67938452) 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-octadecoxybutan-2-yl] acetate.
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-octadecoxybutan-2-yl] acetate?
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-octadecoxybutan-2-yl] acetate is CCCCCCCCCCCCCCCCCCOC(C)C(COP1(=O)OC2CCC[N+](C)(C)C2O1)OC(C)=O.
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-octadecoxybutan-2-yl] acetate?
The InChIKey is OWEVVQGYKOSQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-35-27(2)30(37-28(3)33)26-36-40(34)38-29-23-22-24-32(4,5)31(29)39-40/h27,29-31H,6-26H2,1-5H3/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-octadecoxybutan-2-yl] acetate?
[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-octadecoxybutan-2-yl] acetate has a molecular weight of 590.80 g/mol, XLogP of 8.32, 23 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-octadecoxybutan-2-yl] acetate is sourced from PubChem (CID 67938452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).