sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate

C19H25N4NaO — CID 68702571

IUPACsodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate
SMILESCN1CCC(N2CCN(c3ccc(/C(C#N)=C\[O-])cc3)CC2)CC1.[Na+]
InChIInChI=1S/C19H26N4O.Na/c1-21-8-6-19(7-9-21)23-12-10-22(11-13-23)18-4-2-16(3-5-18)17(14-20)15-24;/h2-5,15,19,24H,6-13H2,1H3;/q;+1/p-1/b17-15-;
InChIKeyMZHBKEUTUAPVQP-NYDCQJDFSA-M
MW348.43 g/mol
LogP-1.87
Rot. Bonds3

About sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate

sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate (PubChem CID 68702571) has the molecular formula C19H25N4NaO and a molecular weight of 348.43 g/mol. Its IUPAC name is sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate.

Molecular Properties

Compound Namesodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate
PubChem CID68702571
Molecular FormulaC19H25N4NaO
Molecular Weight348.43 g/mol
Exact Mass348.19
IUPAC Namesodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate
SMILESCN1CCC(N2CCN(c3ccc(/C(C#N)=C\[O-])cc3)CC2)CC1.[Na+]
InChIInChI=1S/C19H26N4O.Na/c1-21-8-6-19(7-9-21)23-12-10-22(11-13-23)18-4-2-16(3-5-18)17(14-20)15-24;/h2-5,15,19,24H,6-13H2,1H3;/q;+1/p-1/b17-15-;
InChIKeyMZHBKEUTUAPVQP-NYDCQJDFSA-M
XLogP-1.87
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate?
The IUPAC name of sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate (CID 68702571) is sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate.
What is the SMILES notation for sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate?
The canonical SMILES for sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate is CN1CCC(N2CCN(c3ccc(/C(C#N)=C\[O-])cc3)CC2)CC1.[Na+].
What is the InChIKey of sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate?
The InChIKey is MZHBKEUTUAPVQP-NYDCQJDFSA-M. The full InChI is InChI=1S/C19H26N4O.Na/c1-21-8-6-19(7-9-21)23-12-10-22(11-13-23)18-4-2-16(3-5-18)17(14-20)15-24;/h2-5,15,19,24H,6-13H2,1H3;/q;+1/p-1/b17-15-;.
What are the key properties of sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate?
sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate has a molecular weight of 348.43 g/mol, XLogP of -1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-cyano-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]ethenolate is sourced from PubChem (CID 68702571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).