carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide

C58H65I3N5O6+ — CID 161385409

IUPACcarbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide
SMILESC[n+]1ccc(C(=O)CCc2ccccc2)cc1.C[n+]1ccc(C(=O)CCc2ccccc2)cc1.I.NCc1ccccc1.O.O=C(CCc1ccccc1)c1ccncc1.O=C(O)c1ccncc1.[CH3+].[I-].[I-]
InChIInChI=1S/2C15H16NO.C14H13NO.C7H9N.C6H5NO2.CH3.3HI.H2O/c2*1-16-11-9-14(10-12-16)15(17)8-7-13-5-3-2-4-6-13;16-14(13-8-10-15-11-9-13)7-6-12-4-2-1-3-5-12;8-6-7-4-2-1-3-5-7;8-6(9)5-1-3-7-4-2-5;;;;;/h2*2-6,9-12H,7-8H2,1H3;1-5,8-11H,6-7H2;1-5H,6,8H2;1-4H,(H,8,9);1H3;3*1H;1H2/q2*+1;;;;+1;;;;/p-2
InChIKeyQFEBKULDJONMIL-UHFFFAOYSA-L
MW1308.90 g/mol
LogP3.73
Rot. Bonds14

About carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide

carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide (PubChem CID 161385409) has the molecular formula C58H65I3N5O6+ and a molecular weight of 1308.90 g/mol. Its IUPAC name is carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide.

Molecular Properties

Compound Namecarbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide
PubChem CID161385409
Molecular FormulaC58H65I3N5O6+
Molecular Weight1308.90 g/mol
Exact Mass1308.21
IUPAC Namecarbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide
SMILESC[n+]1ccc(C(=O)CCc2ccccc2)cc1.C[n+]1ccc(C(=O)CCc2ccccc2)cc1.I.NCc1ccccc1.O.O=C(CCc1ccccc1)c1ccncc1.O=C(O)c1ccncc1.[CH3+].[I-].[I-]
InChIInChI=1S/2C15H16NO.C14H13NO.C7H9N.C6H5NO2.CH3.3HI.H2O/c2*1-16-11-9-14(10-12-16)15(17)8-7-13-5-3-2-4-6-13;16-14(13-8-10-15-11-9-13)7-6-12-4-2-1-3-5-12;8-6-7-4-2-1-3-5-7;8-6(9)5-1-3-7-4-2-5;;;;;/h2*2-6,9-12H,7-8H2,1H3;1-5,8-11H,6-7H2;1-5H,6,8H2;1-4H,(H,8,9);1H3;3*1H;1H2/q2*+1;;;;+1;;;;/p-2
InChIKeyQFEBKULDJONMIL-UHFFFAOYSA-L
XLogP3.73
TPSA179.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001308.90
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide?
The IUPAC name of carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide (CID 161385409) is carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide.
What is the SMILES notation for carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide?
The canonical SMILES for carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide is C[n+]1ccc(C(=O)CCc2ccccc2)cc1.C[n+]1ccc(C(=O)CCc2ccccc2)cc1.I.NCc1ccccc1.O.O=C(CCc1ccccc1)c1ccncc1.O=C(O)c1ccncc1.[CH3+].[I-].[I-].
What is the InChIKey of carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide?
The InChIKey is QFEBKULDJONMIL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H16NO.C14H13NO.C7H9N.C6H5NO2.CH3.3HI.H2O/c2*1-16-11-9-14(10-12-16)15(17)8-7-13-5-3-2-4-6-13;16-14(13-8-10-15-11-9-13)7-6-12-4-2-1-3-5-12;8-6-7-4-2-1-3-5-7;8-6(9)5-1-3-7-4-2-5;;;;;/h2*2-6,9-12H,7-8H2,1H3;1-5,8-11H,6-7H2;1-5H,6,8H2;1-4H,(H,8,9);1H3;3*1H;1H2/q2*+1;;;;+1;;;;/p-2.
What are the key properties of carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide?
carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide has a molecular weight of 1308.90 g/mol, XLogP of 3.73, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;bis(1-(1-methylpyridin-1-ium-4-yl)-3-phenylpropan-1-one);phenylmethanamine;3-phenyl-1-pyridin-4-ylpropan-1-one;pyridine-4-carboxylic acid;diiodide;hydrate;hydroiodide is sourced from PubChem (CID 161385409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).