methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide

C26H31I3N4O2 — CID 157302733

IUPACmethane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide
SMILESC.C.CC(=O)c1ccccn1.II.O=C(C[n+]1ccccc1)c1ccccn1.[I-].c1ccncc1
InChIInChI=1S/C12H11N2O.C7H7NO.C5H5N.2CH4.I2.HI/c15-12(11-6-2-3-7-13-11)10-14-8-4-1-5-9-14;1-6(9)7-4-2-3-5-8-7;1-2-4-6-5-3-1;;;1-2;/h1-9H,10H2;2-5H,1H3;1-5H;2*1H4;;1H/q+1;;;;;;/p-1
InChIKeyPMELWEIUQFDNAC-UHFFFAOYSA-M
MW812.27 g/mol
LogP3.67
Rot. Bonds4

About methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide

methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide (PubChem CID 157302733) has the molecular formula C26H31I3N4O2 and a molecular weight of 812.27 g/mol. Its IUPAC name is methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide.

Molecular Properties

Compound Namemethane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide
PubChem CID157302733
Molecular FormulaC26H31I3N4O2
Molecular Weight812.27 g/mol
Exact Mass811.96
IUPAC Namemethane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide
SMILESC.C.CC(=O)c1ccccn1.II.O=C(C[n+]1ccccc1)c1ccccn1.[I-].c1ccncc1
InChIInChI=1S/C12H11N2O.C7H7NO.C5H5N.2CH4.I2.HI/c15-12(11-6-2-3-7-13-11)10-14-8-4-1-5-9-14;1-6(9)7-4-2-3-5-8-7;1-2-4-6-5-3-1;;;1-2;/h1-9H,10H2;2-5H,1H3;1-5H;2*1H4;;1H/q+1;;;;;;/p-1
InChIKeyPMELWEIUQFDNAC-UHFFFAOYSA-M
XLogP3.67
TPSA76.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide with MolForge

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Launch Full Analysis

Related Compounds

molecular iodine;1-pyridin-2-ylethanone
CID 169427217
1-pyridin-2-ylethanone;1-pyridin-2-ylpropan-1-one
CID 89479479
1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone
CID 71350036
2-(2-methylpyridin-1-ium-1-yl)-1-pyridin-2-ylethanone
CID 87591158
propan-2-one;1-pyridin-2-ylethanone
CID 158043833
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
bicyclo[2.2.0]hexa-1,3,5-triene;1-pyridin-2-ylethanone
CID 22757609
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
1-pyridin-2-ylbutane-1,3-dione
CID 12707221
2-methyl-3-pyridin-2-ylprop-1-ene-1,3-dione
CID 102370650
4-methyl-1-pyridin-2-ylpentane-1,3-dione
CID 63319425

Frequently Asked Questions

What is the IUPAC name of methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide?
The IUPAC name of methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide (CID 157302733) is methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide.
What is the SMILES notation for methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide?
The canonical SMILES for methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide is C.C.CC(=O)c1ccccn1.II.O=C(C[n+]1ccccc1)c1ccccn1.[I-].c1ccncc1.
What is the InChIKey of methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide?
The InChIKey is PMELWEIUQFDNAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N2O.C7H7NO.C5H5N.2CH4.I2.HI/c15-12(11-6-2-3-7-13-11)10-14-8-4-1-5-9-14;1-6(9)7-4-2-3-5-8-7;1-2-4-6-5-3-1;;;1-2;/h1-9H,10H2;2-5H,1H3;1-5H;2*1H4;;1H/q+1;;;;;;/p-1.
What are the key properties of methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide?
methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide has a molecular weight of 812.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular iodine;pyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;1-pyridin-2-ylethanone;iodide is sourced from PubChem (CID 157302733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).