3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium

C13H30N2O3P+ — CID 67593642

IUPAC3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium
SMILESCCOP1OC(C)(CCC[N+](C)(C)CCCNC)O1
InChIInChI=1S/C13H30N2O3P/c1-6-16-19-17-13(2,18-19)9-7-11-15(4,5)12-8-10-14-3/h14H,6-12H2,1-5H3/q+1
InChIKeyKNOGOTLUELLAAW-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.48
Rot. Bonds10

About 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium

3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium (PubChem CID 67593642) has the molecular formula C13H30N2O3P+ and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium.

Molecular Properties

Compound Name3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium
PubChem CID67593642
Molecular FormulaC13H30N2O3P+
Molecular Weight293.37 g/mol
Exact Mass293.20
IUPAC Name3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium
SMILESCCOP1OC(C)(CCC[N+](C)(C)CCCNC)O1
InChIInChI=1S/C13H30N2O3P/c1-6-16-19-17-13(2,18-19)9-7-11-15(4,5)12-8-10-14-3/h14H,6-12H2,1-5H3/q+1
InChIKeyKNOGOTLUELLAAW-UHFFFAOYSA-N
XLogP2.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium
CID 67595222
N-ethyl-N-methyl-3-(methylamino)propan-1-amine oxide
CID 158102297
[3-[dimethyl-[3-(methylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 134449723
dodecyl-[3-[3-[dodecyl(dimethyl)azaniumyl]propylamino]propyl]-dimethylazanium
CID 102401794
3-[dimethyl-[11-(methylamino)undecyl]azaniumyl]propane-1-sulfonate
CID 150280621
2-hydroxyethyl(trimethyl)azanium;N-methylhexadecan-1-amine
CID 146290768
N-methylbutan-1-amine
CID 8068
dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
CID 141224619
3-(hexadecylamino)propyl-dimethyl-tetradecylazanium
CID 175110689
3-ethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 88915075
3-(ethylamino)propyl-dimethyl-(2-nitrosoethyl)azanium
CID 135191247
didecyl(dimethyl)azanium;N-methylmethanamine;chloride;hydrochloride
CID 173014619

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium?
The IUPAC name of 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium (CID 67593642) is 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium.
What is the SMILES notation for 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium?
The canonical SMILES for 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium is CCOP1OC(C)(CCC[N+](C)(C)CCCNC)O1.
What is the InChIKey of 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium?
The InChIKey is KNOGOTLUELLAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O3P/c1-6-16-19-17-13(2,18-19)9-7-11-15(4,5)12-8-10-14-3/h14H,6-12H2,1-5H3/q+1.
What are the key properties of 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium?
3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium has a molecular weight of 293.37 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium is sourced from PubChem (CID 67593642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).