(E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride

C8H14Cl2N2O4-2 — CID 20838097

IUPAC(E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride
SMILESCl.Cl.NCC/C(C(=O)[O-])=C(/CCN)C(=O)[O-]
InChIInChI=1S/C8H14N2O4.2ClH/c9-3-1-5(7(11)12)6(2-4-10)8(13)14;;/h1-4,9-10H2,(H,11,12)(H,13,14);2*1H/p-2/b6-5+;;
InChIKeyWZZGBYHQVWDRJW-TXOOBNKBSA-L
MW273.12 g/mol
LogP-2.68
Rot. Bonds6

About (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride

(E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride (PubChem CID 20838097) has the molecular formula C8H14Cl2N2O4-2 and a molecular weight of 273.12 g/mol. Its IUPAC name is (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride.

Molecular Properties

Compound Name(E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride
PubChem CID20838097
Molecular FormulaC8H14Cl2N2O4-2
Molecular Weight273.12 g/mol
Exact Mass272.03
IUPAC Name(E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride
SMILESCl.Cl.NCC/C(C(=O)[O-])=C(/CCN)C(=O)[O-]
InChIInChI=1S/C8H14N2O4.2ClH/c9-3-1-5(7(11)12)6(2-4-10)8(13)14;;/h1-4,9-10H2,(H,11,12)(H,13,14);2*1H/p-2/b6-5+;;
InChIKeyWZZGBYHQVWDRJW-TXOOBNKBSA-L
XLogP-2.68
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azanium 3-aminopropanoate
CID 156782733
calcium bis(3-aminopropanoate)
CID 135001381
zinc bis(3-aminopropanoate)
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4-amino-2-methylidenebutanoate
CID 22186503
ethane-1,2-diamine;oxalate;platinum(2+)
CID 3038580
bis(ethane-1,2-diamine);oxalate;platinum(2+)
CID 175317539
zinc;ethane-1,2-diamine;carbonate
CID 88673860
dipotassium;hydrazine;oxalate;hydrochloride
CID 174942034
dipotassium;hydrazine;oxalate;dihydrochloride
CID 174942988
tetrakis(2-aminoacetate);zirconium(4+);hydrochloride
CID 173139995
aluminum;tris(2-aminoacetate);tetrahydrochloride
CID 173183956
3-(15N)azanyl(113C)propanoic acid
CID 11366951

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride?
The IUPAC name of (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride (CID 20838097) is (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride.
What is the SMILES notation for (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride?
The canonical SMILES for (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride is Cl.Cl.NCC/C(C(=O)[O-])=C(/CCN)C(=O)[O-].
What is the InChIKey of (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride?
The InChIKey is WZZGBYHQVWDRJW-TXOOBNKBSA-L. The full InChI is InChI=1S/C8H14N2O4.2ClH/c9-3-1-5(7(11)12)6(2-4-10)8(13)14;;/h1-4,9-10H2,(H,11,12)(H,13,14);2*1H/p-2/b6-5+;;.
What are the key properties of (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride?
(E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride has a molecular weight of 273.12 g/mol, XLogP of -2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(2-aminoethyl)but-2-enedioate;dihydrochloride is sourced from PubChem (CID 20838097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).