[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-hexadecoxybutan-2-yl] acetate

C29H57NO7P+ — CID 67938447

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-hexadecoxybutan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOC(C)C(COP1(=O)OC2CCC[N+](C)(C)C2O1)OC(C)=O
InChIInChI=1S/C29H57NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-25(2)28(35-26(3)31)24-34-38(32)36-27-21-20-22-30(4,5)29(27)37-38/h25,27-29H,6-24H2,1-5H3/q+1
InChIKeyLWGBXCOGZZWXSB-UHFFFAOYSA-N
MW562.75 g/mol
LogP7.54
Rot. Bonds21

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-hexadecoxybutan-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-hexadecoxybutan-2-yl] acetate (PubChem CID 67938447) has the molecular formula C29H57NO7P+ and a molecular weight of 562.75 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-hexadecoxybutan-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-hexadecoxybutan-2-yl] acetate
PubChem CID67938447
Molecular FormulaC29H57NO7P+
Molecular Weight562.75 g/mol
Exact Mass562.39
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-hexadecoxybutan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOC(C)C(COP1(=O)OC2CCC[N+](C)(C)C2O1)OC(C)=O
InChIInChI=1S/C29H57NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-25(2)28(35-26(3)31)24-34-38(32)36-27-21-20-22-30(4,5)29(27)37-38/h25,27-29H,6-24H2,1-5H3/q+1
InChIKeyLWGBXCOGZZWXSB-UHFFFAOYSA-N
XLogP7.54
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 57.54
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-hexadecoxybutan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[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
[3-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-1-hexadecoxybutan-2-yl] acetate
CID 67938459
[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
[1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate
CID 67938744
1-[(6,6-dimethyl-3-oxo-2,4-dioxa-6-azonia-3λ5-phosphabicyclo[3.3.1]nonan-3-yl)oxy]-3-hexadecoxybutan-2-ol
CID 67938461
[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide
CID 19965900
[1-hexadecoxy-3-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] acetate iodide
CID 19965898
2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide
CID 10259946
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-pentoxypropan-2-yl acetate
CID 87356806
2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 14233284
1-hexoxyethylcyclopropane
CID 91079352

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-hexadecoxybutan-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-hexadecoxybutan-2-yl] acetate (CID 67938447) 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-hexadecoxybutan-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-hexadecoxybutan-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-hexadecoxybutan-2-yl] acetate is CCCCCCCCCCCCCCCCOC(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-hexadecoxybutan-2-yl] acetate?
The InChIKey is LWGBXCOGZZWXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-25(2)28(35-26(3)31)24-34-38(32)36-27-21-20-22-30(4,5)29(27)37-38/h25,27-29H,6-24H2,1-5H3/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-hexadecoxybutan-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-hexadecoxybutan-2-yl] acetate has a molecular weight of 562.75 g/mol, XLogP of 7.54, 21 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-hexadecoxybutan-2-yl] acetate is sourced from PubChem (CID 67938447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).