(Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)

C16H30N2O4 — CID 70360430

IUPAC(Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)
SMILESC[N+]1(C)CCCC1.C[N+]1(C)CCCC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C6H14N.C4H4O4/c2*1-7(2)5-3-4-6-7;5-3(6)1-2-4(7)8/h2*3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1-
InChIKeyXJHJVUHFFASAGS-KSBRXOFISA-L
MW314.43 g/mol
LogP-1.24
Rot. Bonds2

About (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)

(Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium) (PubChem CID 70360430) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium).

Molecular Properties

Compound Name(Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)
PubChem CID70360430
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name(Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)
SMILESC[N+]1(C)CCCC1.C[N+]1(C)CCCC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/2C6H14N.C4H4O4/c2*1-7(2)5-3-4-6-7;5-3(6)1-2-4(7)8/h2*3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1-
InChIKeyXJHJVUHFFASAGS-KSBRXOFISA-L
XLogP-1.24
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)?
The IUPAC name of (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium) (CID 70360430) is (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium).
What is the SMILES notation for (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)?
The canonical SMILES for (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium) is C[N+]1(C)CCCC1.C[N+]1(C)CCCC1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)?
The InChIKey is XJHJVUHFFASAGS-KSBRXOFISA-L. The full InChI is InChI=1S/2C6H14N.C4H4O4/c2*1-7(2)5-3-4-6-7;5-3(6)1-2-4(7)8/h2*3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1-.
What are the key properties of (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium)?
(Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium) has a molecular weight of 314.43 g/mol, XLogP of -1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;bis(1,1-dimethylpyrrolidin-1-ium) is sourced from PubChem (CID 70360430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).