(Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium

C20H24N2O4 — CID 25150753

IUPAC(Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium
SMILESC[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySSOXZAQUVINQSA-BTJKTKAUSA-N
MW356.42 g/mol
LogP-1.79
Rot. Bonds7

About (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium

(Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium (PubChem CID 25150753) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium.

Molecular Properties

Compound Name(Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium
PubChem CID25150753
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium
SMILESC[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySSOXZAQUVINQSA-BTJKTKAUSA-N
XLogP-1.79
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium?
The IUPAC name of (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium (CID 25150753) is (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium.
What is the SMILES notation for (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium?
The canonical SMILES for (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium is C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium?
The InChIKey is SSOXZAQUVINQSA-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium?
(Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium has a molecular weight of 356.42 g/mol, XLogP of -1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium is sourced from PubChem (CID 25150753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).