bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate

C21H29N2O4P — CID 70631229

IUPACbis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate
SMILESC=CCOP(=O)([O-])[O-].CCC=C[n+]1ccccc1.CCC=C[n+]1ccccc1
InChIInChI=1S/2C9H12N.C3H7O4P/c2*1-2-3-7-10-8-5-4-6-9-10;1-2-3-7-8(4,5)6/h2*3-9H,2H2,1H3;2H,1,3H2,(H2,4,5,6)/q2*+1;/p-2
InChIKeyGRAPHASPQMFJPP-UHFFFAOYSA-L
MW404.45 g/mol
LogP2.73
Rot. Bonds7

About bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate

bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate (PubChem CID 70631229) has the molecular formula C21H29N2O4P and a molecular weight of 404.45 g/mol. Its IUPAC name is bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate.

Molecular Properties

Compound Namebis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate
PubChem CID70631229
Molecular FormulaC21H29N2O4P
Molecular Weight404.45 g/mol
Exact Mass404.19
IUPAC Namebis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate
SMILESC=CCOP(=O)([O-])[O-].CCC=C[n+]1ccccc1.CCC=C[n+]1ccccc1
InChIInChI=1S/2C9H12N.C3H7O4P/c2*1-2-3-7-10-8-5-4-6-9-10;1-2-3-7-8(4,5)6/h2*3-9H,2H2,1H3;2H,1,3H2,(H2,4,5,6)/q2*+1;/p-2
InChIKeyGRAPHASPQMFJPP-UHFFFAOYSA-L
XLogP2.73
TPSA80.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

disodium;prop-2-enyl phosphate
CID 87157623
zinc prop-2-enyl phosphate
CID 87515855
disodium bis(carboxy(prop-2-enoxy)phosphinate)
CID 173451662
ethenyl(prop-2-enoxy)phosphinate
CID 71349552
ethoxy(prop-2-enyl)phosphinate
CID 71365133
benzene;(3E)-hexa-1,3-diene
CID 173449950
bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
CID 87765148
zinc [oxido(prop-2-enoxy)phosphoryl] prop-2-enyl phosphate
CID 88639643
tetrasodium ethyl phosphate
CID 141178132
disodium;ethyl phosphate
CID 11970393
benzene;ethane;(3Z)-hexa-1,3-diene
CID 145406592
barium(2+);ethyl phosphate
CID 12691393

Frequently Asked Questions

What is the IUPAC name of bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate?
The IUPAC name of bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate (CID 70631229) is bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate.
What is the SMILES notation for bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate?
The canonical SMILES for bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate is C=CCOP(=O)([O-])[O-].CCC=C[n+]1ccccc1.CCC=C[n+]1ccccc1.
What is the InChIKey of bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate?
The InChIKey is GRAPHASPQMFJPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H12N.C3H7O4P/c2*1-2-3-7-10-8-5-4-6-9-10;1-2-3-7-8(4,5)6/h2*3-9H,2H2,1H3;2H,1,3H2,(H2,4,5,6)/q2*+1;/p-2.
What are the key properties of bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate?
bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate has a molecular weight of 404.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-but-1-enylpyridin-1-ium);prop-2-enyl phosphate is sourced from PubChem (CID 70631229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).