2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite

C12H25NO4P+ — CID 129171086

IUPAC2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite
SMILESC=CCOCC[N+]1(CCOP(O)O)CCCCC1
InChIInChI=1S/C12H25NO4P/c1-2-10-16-11-8-13(6-4-3-5-7-13)9-12-17-18(14)15/h2,14-15H,1,3-12H2/q+1
InChIKeyCBBSMBYPLSEFCX-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.42
Rot. Bonds9

About 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite

2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite (PubChem CID 129171086) has the molecular formula C12H25NO4P+ and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite.

Molecular Properties

Compound Name2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite
PubChem CID129171086
Molecular FormulaC12H25NO4P+
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite
SMILESC=CCOCC[N+]1(CCOP(O)O)CCCCC1
InChIInChI=1S/C12H25NO4P/c1-2-10-16-11-8-13(6-4-3-5-7-13)9-12-17-18(14)15/h2,14-15H,1,3-12H2/q+1
InChIKeyCBBSMBYPLSEFCX-UHFFFAOYSA-N
XLogP1.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexane;bis(prop-2-en-1-ol);3-prop-2-enoxyprop-1-ene
CID 67065277
bis(prop-2-enyl dihydrogen phosphite);dihydrochloride
CID 173452860
1-prop-2-enyl-1-propylpiperidin-1-ium
CID 68590517
2-[2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 14619769
2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 14619770
1-ethyl-1-prop-2-enylpiperidin-1-ium
CID 14615527
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ene
CID 58112303
[2-[2-[1-(2-methoxyethyl)pyrrolidin-1-ium-1-yl]ethoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 162768230
1-[3-[3-[3-[2,3-bis[2-hydroxy-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)propoxy]propoxy]-2-[2-hydroxy-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)propoxy]propoxy]-2-[2-hydroxy-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)propoxy]propoxy]-2-[2-hydroxy-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)propoxy]propoxy]-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)propan-2-ol
CID 121296308
carbonic acid;3-(2-prop-2-enoxyethoxy)prop-1-ene
CID 88663194
CID 87625662
CID 87625662
3-(2-prop-2-enoxyethoxy)propanoic acid
CID 59615985

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite?
The IUPAC name of 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite (CID 129171086) is 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite.
What is the SMILES notation for 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite?
The canonical SMILES for 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite is C=CCOCC[N+]1(CCOP(O)O)CCCCC1.
What is the InChIKey of 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite?
The InChIKey is CBBSMBYPLSEFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4P/c1-2-10-16-11-8-13(6-4-3-5-7-13)9-12-17-18(14)15/h2,14-15H,1,3-12H2/q+1.
What are the key properties of 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite?
2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite has a molecular weight of 278.31 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-prop-2-enoxyethyl)piperidin-1-ium-1-yl]ethyl dihydrogen phosphite is sourced from PubChem (CID 129171086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).