dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate

C19H24N2O4 — CID 6537507

IUPACdimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate
SMILESC[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1.O=C([O-])CC(=O)[O-]
InChIInChI=1S/C16H20N2.C3H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;4-2(5)1-3(6)7/h3-10,12,15H,11,13H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyBCGZIOMGKOBLIM-UHFFFAOYSA-N
MW344.41 g/mol
LogP-1.96
Rot. Bonds7

About dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate

dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate (PubChem CID 6537507) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate.

Molecular Properties

Compound Namedimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate
PubChem CID6537507
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namedimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate
SMILESC[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1.O=C([O-])CC(=O)[O-]
InChIInChI=1S/C16H20N2.C3H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;4-2(5)1-3(6)7/h3-10,12,15H,11,13H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyBCGZIOMGKOBLIM-UHFFFAOYSA-N
XLogP-1.96
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate?
The IUPAC name of dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate (CID 6537507) is dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate.
What is the SMILES notation for dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate?
The canonical SMILES for dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate is C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1.O=C([O-])CC(=O)[O-].
What is the InChIKey of dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate?
The InChIKey is BCGZIOMGKOBLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.C3H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;4-2(5)1-3(6)7/h3-10,12,15H,11,13H2,1-2H3;1H2,(H,4,5)(H,6,7).
What are the key properties of dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate?
dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate has a molecular weight of 344.41 g/mol, XLogP of -1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-phenyl-3-pyridin-1-ium-2-ylpropyl)azanium;propanedioate is sourced from PubChem (CID 6537507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).