5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride

C24H35Cl2N3O2 — CID 68614867

IUPAC5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride
SMILESC=C(CCCN(C)C)C(=O)O.C=Cc1cc[n+](C)cc1.C=Cc1cccc[n+]1C.[Cl-].[Cl-]
InChIInChI=1S/C8H15NO2.2C8H10N.2ClH/c1-7(8(10)11)5-4-6-9(2)3;1-3-8-4-6-9(2)7-5-8;1-3-8-6-4-5-7-9(8)2;;/h1,4-6H2,2-3H3,(H,10,11);2*3-7H,1H2,2H3;2*1H/q;2*+1;;/p-2
InChIKeyPURPYFYGFMDGLU-UHFFFAOYSA-L
MW468.47 g/mol
LogP-2.71
Rot. Bonds7

About 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride

5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride (PubChem CID 68614867) has the molecular formula C24H35Cl2N3O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride.

Molecular Properties

Compound Name5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride
PubChem CID68614867
Molecular FormulaC24H35Cl2N3O2
Molecular Weight468.47 g/mol
Exact Mass467.21
IUPAC Name5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride
SMILESC=C(CCCN(C)C)C(=O)O.C=Cc1cc[n+](C)cc1.C=Cc1cccc[n+]1C.[Cl-].[Cl-]
InChIInChI=1S/C8H15NO2.2C8H10N.2ClH/c1-7(8(10)11)5-4-6-9(2)3;1-3-8-4-6-9(2)7-5-8;1-3-8-6-4-5-7-9(8)2;;/h1,4-6H2,2-3H3,(H,10,11);2*3-7H,1H2,2H3;2*1H/q;2*+1;;/p-2
InChIKeyPURPYFYGFMDGLU-UHFFFAOYSA-L
XLogP-2.71
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride?
The IUPAC name of 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride (CID 68614867) is 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride.
What is the SMILES notation for 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride?
The canonical SMILES for 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride is C=C(CCCN(C)C)C(=O)O.C=Cc1cc[n+](C)cc1.C=Cc1cccc[n+]1C.[Cl-].[Cl-].
What is the InChIKey of 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride?
The InChIKey is PURPYFYGFMDGLU-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H15NO2.2C8H10N.2ClH/c1-7(8(10)11)5-4-6-9(2)3;1-3-8-4-6-9(2)7-5-8;1-3-8-6-4-5-7-9(8)2;;/h1,4-6H2,2-3H3,(H,10,11);2*3-7H,1H2,2H3;2*1H/q;2*+1;;/p-2.
What are the key properties of 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride?
5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride has a molecular weight of 468.47 g/mol, XLogP of -2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-methylidenepentanoic acid;2-ethenyl-1-methylpyridin-1-ium;4-ethenyl-1-methylpyridin-1-ium;dichloride is sourced from PubChem (CID 68614867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).