1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium

C22H20N+ — CID 159036743

IUPAC1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2cc3c(ccc4ccccc43)cc2C)c1
InChIInChI=1S/C22H20N/c1-15-10-11-23(3)22(12-15)20-14-21-18(13-16(20)2)9-8-17-6-4-5-7-19(17)21/h4-14H,1-3H3/q+1
InChIKeySNCLVGHREXBYGR-UHFFFAOYSA-N
MW298.41 g/mol
LogP5.10
Rot. Bonds1

About 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium

1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium (PubChem CID 159036743) has the molecular formula C22H20N+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
PubChem CID159036743
Molecular FormulaC22H20N+
Molecular Weight298.41 g/mol
Exact Mass298.16
IUPAC Name1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2cc3c(ccc4ccccc43)cc2C)c1
InChIInChI=1S/C22H20N/c1-15-10-11-23(3)22(12-15)20-14-21-18(13-16(20)2)9-8-17-6-4-5-7-19(17)21/h4-14H,1-3H3/q+1
InChIKeySNCLVGHREXBYGR-UHFFFAOYSA-N
XLogP5.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
1,4-dimethyl-2-(3,11,11,12,12-pentamethylchrysen-2-yl)pyridin-1-ium
CID 140940633
(2S)-1,2-dimethyl-3-(2-methylphenanthren-1-yl)-2H-imidazole;1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium;1-methyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036739
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
2-methyl-3-(6-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)isoquinolin-2-ium
CID 176787840
2-[2,4-dimethyl-5-(4-methylphenyl)phenyl]-1,4-dimethylpyridin-1-ium
CID 140920741
1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
CID 170405693
8-methyl-9-(1-methylpyridin-1-ium-2-yl)benzo[h]quinoline
CID 158880760
ethane;1-methyl-2-(3-methylanthracen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium;1-methyl-2-(3-methylphenanthren-2-yl)pyridin-1-ium;1-methyl-2-(3-methylphenanthren-4-yl)pyridin-1-ium;1-methyl-2-(4-methylphenanthren-3-yl)pyridin-1-ium
CID 159518590
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
1,5-dimethyl-2-(2-methylphenanthren-3-yl)pyrazin-1-ium;2-(1,5-dimethylpyrazin-1-ium-2-yl)-3-methylphenanthridine;9-(1,5-dimethylpyrazin-1-ium-2-yl)-8-methylphenanthridine;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8-methylphenanthridine;3-methyl-2-(1-methylpyrimidin-1-ium-2-yl)phenanthridine
CID 159788506

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium (CID 159036743) is 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium is Cc1cc[n+](C)c(-c2cc3c(ccc4ccccc43)cc2C)c1.
What is the InChIKey of 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium?
The InChIKey is SNCLVGHREXBYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N/c1-15-10-11-23(3)22(12-15)20-14-21-18(13-16(20)2)9-8-17-6-4-5-7-19(17)21/h4-14H,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium?
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium has a molecular weight of 298.41 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium is sourced from PubChem (CID 159036743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).