bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide

C21H27IN2O2 — CID 67203950

IUPACbis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide
SMILESC=Cc1cc[n+](C)cc1.C=Cc1cc[n+](C)cc1.CC=C(C)C(=O)[O-].[I-]
InChIInChI=1S/2C8H10N.C5H8O2.HI/c2*1-3-8-4-6-9(2)7-5-8;1-3-4(2)5(6)7;/h2*3-7H,1H2,2H3;3H,1-2H3,(H,6,7);1H/q2*+1;;/p-2
InChIKeyPQUKJNALHWTHTJ-UHFFFAOYSA-L
MW466.36 g/mol
LogP-0.99
Rot. Bonds3

About bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide

bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide (PubChem CID 67203950) has the molecular formula C21H27IN2O2 and a molecular weight of 466.36 g/mol. Its IUPAC name is bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide.

Molecular Properties

Compound Namebis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide
PubChem CID67203950
Molecular FormulaC21H27IN2O2
Molecular Weight466.36 g/mol
Exact Mass466.11
IUPAC Namebis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide
SMILESC=Cc1cc[n+](C)cc1.C=Cc1cc[n+](C)cc1.CC=C(C)C(=O)[O-].[I-]
InChIInChI=1S/2C8H10N.C5H8O2.HI/c2*1-3-8-4-6-9(2)7-5-8;1-3-4(2)5(6)7;/h2*3-7H,1H2,2H3;3H,1-2H3,(H,6,7);1H/q2*+1;;/p-2
InChIKeyPQUKJNALHWTHTJ-UHFFFAOYSA-L
XLogP-0.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide?
The IUPAC name of bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide (CID 67203950) is bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide.
What is the SMILES notation for bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide?
The canonical SMILES for bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide is C=Cc1cc[n+](C)cc1.C=Cc1cc[n+](C)cc1.CC=C(C)C(=O)[O-].[I-].
What is the InChIKey of bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide?
The InChIKey is PQUKJNALHWTHTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H10N.C5H8O2.HI/c2*1-3-8-4-6-9(2)7-5-8;1-3-4(2)5(6)7;/h2*3-7H,1H2,2H3;3H,1-2H3,(H,6,7);1H/q2*+1;;/p-2.
What are the key properties of bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide?
bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide has a molecular weight of 466.36 g/mol, XLogP of -0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide is sourced from PubChem (CID 67203950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).