2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride

C28H35Cl2N3O2 — CID 173150412

IUPAC2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride
SMILESC=C(C)C(=O)[O-].C=Cc1cc[n+](C)cc1.C=Cc1cc[n+](C)cc1.C=Cc1cccc[n+]1C.[Cl-].[Cl-]
InChIInChI=1S/3C8H10N.C4H6O2.2ClH/c2*1-3-8-4-6-9(2)7-5-8;1-3-8-6-4-5-7-9(8)2;1-3(2)4(5)6;;/h3*3-7H,1H2,2H3;1H2,2H3,(H,5,6);2*1H/q3*+1;;;/p-3
InChIKeyOJVLHJCOHWTEBH-UHFFFAOYSA-K
MW516.51 g/mol
LogP-3.22
Rot. Bonds4

About 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride

2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride (PubChem CID 173150412) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride.

Molecular Properties

Compound Name2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride
PubChem CID173150412
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC Name2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride
SMILESC=C(C)C(=O)[O-].C=Cc1cc[n+](C)cc1.C=Cc1cc[n+](C)cc1.C=Cc1cccc[n+]1C.[Cl-].[Cl-]
InChIInChI=1S/3C8H10N.C4H6O2.2ClH/c2*1-3-8-4-6-9(2)7-5-8;1-3-8-6-4-5-7-9(8)2;1-3(2)4(5)6;;/h3*3-7H,1H2,2H3;1H2,2H3,(H,5,6);2*1H/q3*+1;;;/p-3
InChIKeyOJVLHJCOHWTEBH-UHFFFAOYSA-K
XLogP-3.22
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride with MolForge

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Related Compounds

2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium
CID 67051966
5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride
CID 68614867
sodium;2-methylprop-2-enoate;styrene
CID 67136540
bis(4-ethenyl-1-methylpyridin-1-ium);2-methylbut-2-enoate;iodide
CID 67203950
2-ethenyl-1-methylpyridin-1-ium;trifluoroborane
CID 87788827
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
CID 135959466
calcium;1,2-bis(ethenyl)benzene;bis(2-methylprop-2-enoate)
CID 161431336
4-ethenyl-1-methylpyridin-1-ium-2-carboxylate
CID 139829281
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135959467
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5339483

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride?
The IUPAC name of 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride (CID 173150412) is 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride.
What is the SMILES notation for 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride?
The canonical SMILES for 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride is C=C(C)C(=O)[O-].C=Cc1cc[n+](C)cc1.C=Cc1cc[n+](C)cc1.C=Cc1cccc[n+]1C.[Cl-].[Cl-].
What is the InChIKey of 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride?
The InChIKey is OJVLHJCOHWTEBH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H10N.C4H6O2.2ClH/c2*1-3-8-4-6-9(2)7-5-8;1-3-8-6-4-5-7-9(8)2;1-3(2)4(5)6;;/h3*3-7H,1H2,2H3;1H2,2H3,(H,5,6);2*1H/q3*+1;;;/p-3.
What are the key properties of 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride?
2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride has a molecular weight of 516.51 g/mol, XLogP of -3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-methylpyridin-1-ium;bis(4-ethenyl-1-methylpyridin-1-ium);2-methylprop-2-enoate;dichloride is sourced from PubChem (CID 173150412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).