bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide

C20H24INO6 — CID 159930841

IUPACbis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide
SMILESC=CC(=O)CCCOC(=O)c1cc(C(=O)OCCCC(=O)C=C)c[n+](C)c1.[I-]
InChIInChI=1S/C20H24NO6.HI/c1-4-17(22)8-6-10-26-19(24)15-12-16(14-21(3)13-15)20(25)27-11-7-9-18(23)5-2;/h4-5,12-14H,1-2,6-11H2,3H3;1H/q+1;/p-1
InChIKeyXZHQKHNEVAYWRH-UHFFFAOYSA-M
MW501.32 g/mol
LogP-1.10
Rot. Bonds12

About bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide

bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide (PubChem CID 159930841) has the molecular formula C20H24INO6 and a molecular weight of 501.32 g/mol. Its IUPAC name is bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide.

Molecular Properties

Compound Namebis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide
PubChem CID159930841
Molecular FormulaC20H24INO6
Molecular Weight501.32 g/mol
Exact Mass501.06
IUPAC Namebis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide
SMILESC=CC(=O)CCCOC(=O)c1cc(C(=O)OCCCC(=O)C=C)c[n+](C)c1.[I-]
InChIInChI=1S/C20H24NO6.HI/c1-4-17(22)8-6-10-26-19(24)15-12-16(14-21(3)13-15)20(25)27-11-7-9-18(23)5-2;/h4-5,12-14H,1-2,6-11H2,3H3;1H/q+1;/p-1
InChIKeyXZHQKHNEVAYWRH-UHFFFAOYSA-M
XLogP-1.10
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
bis[2-(prop-2-enoylamino)ethyl] 1-methylpyridin-1-ium-3,5-dicarboxylate;ethane
CID 144594754
bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 101335307
methyl 4-[4-(6-oxooct-7-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 58612781
3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 143811775
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
[(E)-4-oxohept-5-enyl] benzoate
CID 138965533
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
pent-4-enyl 4-methylbenzoate
CID 176964104
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661

Frequently Asked Questions

What is the IUPAC name of bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide?
The IUPAC name of bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide (CID 159930841) is bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide.
What is the SMILES notation for bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide?
The canonical SMILES for bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide is C=CC(=O)CCCOC(=O)c1cc(C(=O)OCCCC(=O)C=C)c[n+](C)c1.[I-].
What is the InChIKey of bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide?
The InChIKey is XZHQKHNEVAYWRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24NO6.HI/c1-4-17(22)8-6-10-26-19(24)15-12-16(14-21(3)13-15)20(25)27-11-7-9-18(23)5-2;/h4-5,12-14H,1-2,6-11H2,3H3;1H/q+1;/p-1.
What are the key properties of bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide?
bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide has a molecular weight of 501.32 g/mol, XLogP of -1.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-oxohex-5-enyl) 1-methylpyridin-1-ium-3,5-dicarboxylate iodide is sourced from PubChem (CID 159930841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).