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

C13H30N2O3P+ — CID 67595222

IUPAC4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium
SMILESCCOP1OC(C)(CCCC[N+](C)(C)CCNC)O1
InChIInChI=1S/C13H30N2O3P/c1-6-16-19-17-13(2,18-19)9-7-8-11-15(4,5)12-10-14-3/h14H,6-12H2,1-5H3/q+1
InChIKeyOJZSMRQEBSCQPJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.48
Rot. Bonds10

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

4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium (PubChem CID 67595222) has the molecular formula C13H30N2O3P+ and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium.

Molecular Properties

Compound Name4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium
PubChem CID67595222
Molecular FormulaC13H30N2O3P+
Molecular Weight293.37 g/mol
Exact Mass293.20
IUPAC Name4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium
SMILESCCOP1OC(C)(CCCC[N+](C)(C)CCNC)O1
InChIInChI=1S/C13H30N2O3P/c1-6-16-19-17-13(2,18-19)9-7-8-11-15(4,5)12-10-14-3/h14H,6-12H2,1-5H3/q+1
InChIKeyOJZSMRQEBSCQPJ-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

3-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)propyl-dimethyl-[3-(methylamino)propyl]azanium
CID 67593642
N-ethyl-N-methyl-3-(methylamino)propan-1-amine oxide
CID 158102297
didecyl(dimethyl)azanium;N-methylmethanamine;chloride;hydrochloride
CID 173014619
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
8-[dimethyl(propyl)azaniumyl]octyl-dimethyl-propylazanium
CID 175720257
decyl-dimethyl-tetradecylazanium
CID 13075680

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium?
The IUPAC name of 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium (CID 67595222) is 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium.
What is the SMILES notation for 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium?
The canonical SMILES for 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium is CCOP1OC(C)(CCCC[N+](C)(C)CCNC)O1.
What is the InChIKey of 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium?
The InChIKey is OJZSMRQEBSCQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O3P/c1-6-16-19-17-13(2,18-19)9-7-8-11-15(4,5)12-10-14-3/h14H,6-12H2,1-5H3/q+1.
What are the key properties of 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium?
4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]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 4-(2-ethoxy-4-methyl-1,3,2-dioxaphosphetan-4-yl)butyl-dimethyl-[2-(methylamino)ethyl]azanium is sourced from PubChem (CID 67595222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).