bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride

C19H37Cl2N3O6 — CID 159888190

IUPACbis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride
SMILESCN(C)C/C=C/C(=O)O.CN(C)C/C=C/C(=O)O.COC(=O)/C=C/CN(C)C.Cl.Cl
InChIInChI=1S/C7H13NO2.2C6H11NO2.2ClH/c1-8(2)6-4-5-7(9)10-3;2*1-7(2)5-3-4-6(8)9;;/h4-5H,6H2,1-3H3;2*3-4H,5H2,1-2H3,(H,8,9);2*1H/b5-4+;2*4-3+;;
InChIKeyJZZVSFHVBWSKHO-JSIBYITFSA-N
MW474.43 g/mol
LogP1.50
Rot. Bonds9

About bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride

bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride (PubChem CID 159888190) has the molecular formula C19H37Cl2N3O6 and a molecular weight of 474.43 g/mol. Its IUPAC name is bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride.

Molecular Properties

Compound Namebis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride
PubChem CID159888190
Molecular FormulaC19H37Cl2N3O6
Molecular Weight474.43 g/mol
Exact Mass473.21
IUPAC Namebis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride
SMILESCN(C)C/C=C/C(=O)O.CN(C)C/C=C/C(=O)O.COC(=O)/C=C/CN(C)C.Cl.Cl
InChIInChI=1S/C7H13NO2.2C6H11NO2.2ClH/c1-8(2)6-4-5-7(9)10-3;2*1-7(2)5-3-4-6(8)9;;/h4-5H,6H2,1-3H3;2*3-4H,5H2,1-2H3,(H,8,9);2*1H/b5-4+;2*4-3+;;
InChIKeyJZZVSFHVBWSKHO-JSIBYITFSA-N
XLogP1.50
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (E)-4-[[(E)-4-methoxy-4-oxobut-2-enyl]-prop-2-enylamino]but-2-enoate
CID 11448154
methyl (Z)-5-(dimethylamino)pent-2-enoate
CID 117272420
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
4-(dimethylamino)but-2-enamide;hydrochloride
CID 175776064
4-[dimethylaminooxy(methyl)amino]but-2-enoic acid
CID 54139636
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
CID 142476100
CID 142476100
2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 126513951

Frequently Asked Questions

What is the IUPAC name of bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride?
The IUPAC name of bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride (CID 159888190) is bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride.
What is the SMILES notation for bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride?
The canonical SMILES for bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride is CN(C)C/C=C/C(=O)O.CN(C)C/C=C/C(=O)O.COC(=O)/C=C/CN(C)C.Cl.Cl.
What is the InChIKey of bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride?
The InChIKey is JZZVSFHVBWSKHO-JSIBYITFSA-N. The full InChI is InChI=1S/C7H13NO2.2C6H11NO2.2ClH/c1-8(2)6-4-5-7(9)10-3;2*1-7(2)5-3-4-6(8)9;;/h4-5H,6H2,1-3H3;2*3-4H,5H2,1-2H3,(H,8,9);2*1H/b5-4+;2*4-3+;;.
What are the key properties of bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride?
bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride has a molecular weight of 474.43 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-4-(dimethylamino)but-2-enoic acid);methyl (E)-4-(dimethylamino)but-2-enoate;dihydrochloride is sourced from PubChem (CID 159888190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).