3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium

C25H18N3Y- — CID 153428633

IUPAC3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium
SMILESCc1ccc(-c2[c-]c3ncc4ccccc4c3nc2)[c-]c1-c1cccc[n+]1C.[Y]
InChIInChI=1S/C25H18N3.Y/c1-17-10-11-18(13-22(17)24-9-5-6-12-28(24)2)20-14-23-25(27-16-20)21-8-4-3-7-19(21)15-26-23;/h3-12,15-16H,1-2H3;/q-1;
InChIKeyPDLPWDILRAOULC-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.85
Rot. Bonds2

About 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium

3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium (PubChem CID 153428633) has the molecular formula C25H18N3Y- and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium.

Molecular Properties

Compound Name3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium
PubChem CID153428633
Molecular FormulaC25H18N3Y-
Molecular Weight449.35 g/mol
Exact Mass449.06
IUPAC Name3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium
SMILESCc1ccc(-c2[c-]c3ncc4ccccc4c3nc2)[c-]c1-c1cccc[n+]1C.[Y]
InChIInChI=1S/C25H18N3.Y/c1-17-10-11-18(13-22(17)24-9-5-6-12-28(24)2)20-14-23-25(27-16-20)21-8-4-3-7-19(21)15-26-23;/h3-12,15-16H,1-2H3;/q-1;
InChIKeyPDLPWDILRAOULC-UHFFFAOYSA-N
XLogP4.85
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-3H-pyridin-3-ide;yttrium
CID 170543461
ethane;1-methyl-2-[2-methyl-5-(1H-triphenylen-1-id-2-yl)benzene-6-id-1-yl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(2H-triphenylen-2-id-1-yl)benzene-6-id-1-yl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(3H-triphenylen-3-id-2-yl)benzene-6-id-1-yl]pyridin-1-ium;tris(yttrium)
CID 163494084
1,4-dimethylphenanthridine
CID 122403892
8-methyl-9-(1-methylpyridin-1-ium-2-yl)benzo[h]quinoline
CID 158880760
14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140827793
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-methyl-2-[2-methyl-5-(1H-naphthalen-1-id-2-yl)benzene-6-id-1-yl]-3-phenylimidazol-1-ium;yttrium
CID 167339211
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
ethane;2-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine
CID 155692728
CID 157087848
CID 157087848

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium?
The IUPAC name of 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium (CID 153428633) is 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium.
What is the SMILES notation for 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium?
The canonical SMILES for 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium is Cc1ccc(-c2[c-]c3ncc4ccccc4c3nc2)[c-]c1-c1cccc[n+]1C.[Y].
What is the InChIKey of 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium?
The InChIKey is PDLPWDILRAOULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N3.Y/c1-17-10-11-18(13-22(17)24-9-5-6-12-28(24)2)20-14-23-25(27-16-20)21-8-4-3-7-19(21)15-26-23;/h3-12,15-16H,1-2H3;/q-1;.
What are the key properties of 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium?
3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium has a molecular weight of 449.35 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzene-2-id-1-yl]-4H-benzo[c][1,5]naphthyridin-4-ide;yttrium is sourced from PubChem (CID 153428633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).