acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)

C28H29N5O4 — CID 139064697

IUPACacetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)
SMILESCC#N.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1
InChIInChI=1S/C14H16N2.2C6H5NO2.C2H3N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*8-6(9)5-2-1-3-7-4-5;1-2-3/h1-10,13-14H,15-16H2;2*1-4H,(H,8,9);1H3/t13-,14-;;;/m1.../s1
InChIKeyOSBPGTHVKFCXLK-IDHVVMMVSA-N
MW499.57 g/mol
LogP0.37
Rot. Bonds5

About acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)

acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate) (PubChem CID 139064697) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate).

Molecular Properties

Compound Nameacetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)
PubChem CID139064697
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Nameacetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)
SMILESCC#N.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1
InChIInChI=1S/C14H16N2.2C6H5NO2.C2H3N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*8-6(9)5-2-1-3-7-4-5;1-2-3/h1-10,13-14H,15-16H2;2*1-4H,(H,8,9);1H3/t13-,14-;;;/m1.../s1
InChIKeyOSBPGTHVKFCXLK-IDHVVMMVSA-N
XLogP0.37
TPSA185.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate) with MolForge

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Related Compounds

Niacin aluminum
CID 16098
Chromium nicotinate
CID 9909912
(R)-1-(1-(5-(aminooxycarbonyl)pyridin-3-yl)piperidin-4-yl)-2-(2,5-difluorophenyl)ethanamine
CID 53317583
Chromium dinicotinate glycinate
CID 11726609
Nicohexonium
CID 199748
Nicotinic acid, praseodymium(3+) salt
CID 27884
Neodymium, tris(nicotinato)-
CID 27903
3-(2,6-Dimethylpiperidin-1-yl)propyl pyridine-3-carboxylate--hydrogen chloride (1/1)
CID 50881
Benzenemethanamine, alpha-phenyl-, 3-pyridinecarboxylate
CID 3075104
1-[[4-[4-[(3-Carboxy-4-cyanopyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-4-cyanopyridin-1-ium-3-carboxylic acid dichloride
CID 177645048
Nicotinic acid, 1,2-diphenylethylammonium salt
CID 284918
3-{[(Triphenylstannyl)oxy]carbonyl}pyridine
CID 16696712

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)?
The IUPAC name of acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate) (CID 139064697) is acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate).
What is the SMILES notation for acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)?
The canonical SMILES for acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate) is CC#N.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[NH3+][C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.
What is the InChIKey of acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)?
The InChIKey is OSBPGTHVKFCXLK-IDHVVMMVSA-N. The full InChI is InChI=1S/C14H16N2.2C6H5NO2.C2H3N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*8-6(9)5-2-1-3-7-4-5;1-2-3/h1-10,13-14H,15-16H2;2*1-4H,(H,8,9);1H3/t13-,14-;;;/m1.../s1.
What are the key properties of acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate)?
acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate) has a molecular weight of 499.57 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[(1R,2R)-2-azaniumyl-1,2-diphenylethyl]azanium;bis(pyridine-3-carboxylate) is sourced from PubChem (CID 139064697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).