(E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)

C14H30N2O6 — CID 19005304

IUPAC(E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C5H14NO.C4H4O4/c2*1-6(2,3)4-5-7;5-3(6)1-2-4(7)8/h2*7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+
InChIKeyKKMWAPWLGBMQCO-WXXKFALUSA-L
MW322.40 g/mol
LogP-3.59
Rot. Bonds6

About (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)

(E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium) (PubChem CID 19005304) has the molecular formula C14H30N2O6 and a molecular weight of 322.40 g/mol. Its IUPAC name is (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium).

Molecular Properties

Compound Name(E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)
PubChem CID19005304
Molecular FormulaC14H30N2O6
Molecular Weight322.40 g/mol
Exact Mass322.21
IUPAC Name(E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/2C5H14NO.C4H4O4/c2*1-6(2,3)4-5-7;5-3(6)1-2-4(7)8/h2*7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+
InChIKeyKKMWAPWLGBMQCO-WXXKFALUSA-L
XLogP-3.59
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 5-3.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Tris(2-hydroxyethyl)ammonium hydrogen maleate
CID 6451725
2-(Dimethylamino)ethanol;ethene;prop-2-enoic acid
CID 170063
Einecs 254-844-1
CID 171222
Choline sorbate
CID 10125168
Choline maleate
CID 87376612
2-[bis(2-hydroxyethyl)amino]ethanol;(E)-but-2-enedioic acid
CID 23431539
Phosphorylcholine fumarate
CID 135391627
But-2-enedioic acid;2-(dimethylamino)-2-methylpropan-1-ol
CID 105906
(2-Hydroxy-1,1-dimethylethyl)dimethylammonium hydrogen maleate
CID 6437164
(Z)-but-2-enedioate;tris(2-hydroxyethyl)azanium
CID 139594142
2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 170847096
(E)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 9920861

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)?
The IUPAC name of (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium) (CID 19005304) is (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium).
What is the SMILES notation for (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)?
The canonical SMILES for (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium) is C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)?
The InChIKey is KKMWAPWLGBMQCO-WXXKFALUSA-L. The full InChI is InChI=1S/2C5H14NO.C4H4O4/c2*1-6(2,3)4-5-7;5-3(6)1-2-4(7)8/h2*7H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+.
What are the key properties of (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)?
(E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium) has a molecular weight of 322.40 g/mol, XLogP of -3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium) is sourced from PubChem (CID 19005304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).