3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine

C23H23N2+ — CID 157152873

IUPAC3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine
SMILESCc1cc(-c2cc3c(cc2C)nc(C)c2ccccc23)[n+](C)cc1C
InChIInChI=1S/C23H23N2/c1-14-11-23(25(5)13-16(14)3)20-12-21-19-9-7-6-8-18(19)17(4)24-22(21)10-15(20)2/h6-13H,1-5H3/q+1
InChIKeyCKTXBROJALLZIU-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.11
Rot. Bonds1

About 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine

3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine (PubChem CID 157152873) has the molecular formula C23H23N2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine.

Molecular Properties

Compound Name3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine
PubChem CID157152873
Molecular FormulaC23H23N2+
Molecular Weight327.45 g/mol
Exact Mass327.19
IUPAC Name3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine
SMILESCc1cc(-c2cc3c(cc2C)nc(C)c2ccccc23)[n+](C)cc1C
InChIInChI=1S/C23H23N2/c1-14-11-23(25(5)13-16(14)3)20-12-21-19-9-7-6-8-18(19)17(4)24-22(21)10-15(20)2/h6-13H,1-5H3/q+1
InChIKeyCKTXBROJALLZIU-UHFFFAOYSA-N
XLogP5.11
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1,5-dimethylpyrazin-1-ium-2-yl)-3-methylphenanthridine
CID 153102145
1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium
CID 140940563
1,4,5-trimethyl-2-(1-methyl-9H-fluoren-2-yl)pyridin-1-ium
CID 162171780
2-[5,10-bis(2,6-dimethylphenyl)-3-methylboranthren-2-yl]-1,4,5-trimethylpyridin-1-ium
CID 153276394
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 170251327
8-methyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251300
2,6,9,9-tetramethyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 123306347
4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 165161149
3-chloro-6-methylphenanthridine
CID 22482295
2-(5-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium
CID 167365538
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine?
The IUPAC name of 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine (CID 157152873) is 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine.
What is the SMILES notation for 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine?
The canonical SMILES for 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine is Cc1cc(-c2cc3c(cc2C)nc(C)c2ccccc23)[n+](C)cc1C.
What is the InChIKey of 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine?
The InChIKey is CKTXBROJALLZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2/c1-14-11-23(25(5)13-16(14)3)20-12-21-19-9-7-6-8-18(19)17(4)24-22(21)10-15(20)2/h6-13H,1-5H3/q+1.
What are the key properties of 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine?
3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine has a molecular weight of 327.45 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine is sourced from PubChem (CID 157152873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).