(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

C108H100N6+4 — CID 159036739

IUPAC(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
SMILESCc1cc(-c2cc3c(ccc4ccccc43)cc2C)[n+](C)cc1C.Cc1cc2ccc3ccccc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(ccc4ccccc43)cc2C)c1.Cc1ccc(-c2cc3c(ccc4ccccc43)cc2C)[n+](C)c1.Cc1ccc2c(ccc3ccccc32)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C23H22N.2C22H20N.C21H18N.C20H20N2/c1-15-12-23(24(4)14-17(15)3)21-13-22-19(11-16(21)2)10-9-18-7-5-6-8-20(18)22;1-15-8-11-22(23(3)14-15)20-13-21-18(12-16(20)2)10-9-17-6-4-5-7-19(17)21;1-15-10-11-23(3)22(12-15)20-14-21-18(13-16(20)2)9-8-17-6-4-5-7-19(17)21;1-15-13-17-11-10-16-7-3-4-8-18(16)20(17)14-19(15)21-9-5-6-12-22(21)2;1-14-8-10-18-17-7-5-4-6-16(17)9-11-19(18)20(14)22-13-12-21(3)15(22)2/h5-14H,1-4H3;2*4-14H,1-3H3;3-14H,1-2H3;4-13,15H,1-3H3/q4*+1;/t;;;;15-/m....0/s1
InChIKeyUPDUUEPJJMNWMB-ATCWZHPCSA-N
MW1482.03 g/mol
LogP25.28
Rot. Bonds5

About (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

(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 (PubChem CID 159036739) has the molecular formula C108H100N6+4 and a molecular weight of 1482.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159036739
Molecular FormulaC108H100N6+4
Molecular Weight1482.03 g/mol
Exact Mass1480.80
IUPAC Name(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
SMILESCc1cc(-c2cc3c(ccc4ccccc43)cc2C)[n+](C)cc1C.Cc1cc2ccc3ccccc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(ccc4ccccc43)cc2C)c1.Cc1ccc(-c2cc3c(ccc4ccccc43)cc2C)[n+](C)c1.Cc1ccc2c(ccc3ccccc32)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C23H22N.2C22H20N.C21H18N.C20H20N2/c1-15-12-23(24(4)14-17(15)3)21-13-22-19(11-16(21)2)10-9-18-7-5-6-8-20(18)22;1-15-8-11-22(23(3)14-15)20-13-21-18(12-16(20)2)10-9-17-6-4-5-7-19(17)21;1-15-10-11-23(3)22(12-15)20-14-21-18(13-16(20)2)9-8-17-6-4-5-7-19(17)21;1-15-13-17-11-10-16-7-3-4-8-18(16)20(17)14-19(15)21-9-5-6-12-22(21)2;1-14-8-10-18-17-7-5-4-6-16(17)9-11-19(18)20(14)22-13-12-21(3)15(22)2/h5-14H,1-4H3;2*4-14H,1-3H3;3-14H,1-2H3;4-13,15H,1-3H3/q4*+1;/t;;;;15-/m....0/s1
InChIKeyUPDUUEPJJMNWMB-ATCWZHPCSA-N
XLogP25.28
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001482.03
LogP ≤ 525.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
1,2-dimethyl-6-(2-methylphenyl)pyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 160685965
1,3-dimethyl-2-(2-methylphenyl)pyridin-1-ium;bis(1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium);1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 158482785
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159567279
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methylpyrido[1,2-a]benzimidazole;7-(1,5-dimethylpyridin-1-ium-2-yl)-8-methylpyrido[1,2-a]benzimidazole;8-methyl-7-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole;8-methyl-7-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 159829117
2-[3-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methylphenyl]-1,4-dimethylpyridin-1-ium
CID 123481215
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159214991
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
1,2-dimethyl-6-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160656819
1,2-dimethyl-6-(2-methylphenyl)pyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 159835676
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2cc3c(ccc4ccccc43)cc2C)[n+](C)cc1C.Cc1cc2ccc3ccccc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(ccc4ccccc43)cc2C)c1.Cc1ccc(-c2cc3c(ccc4ccccc43)cc2C)[n+](C)c1.Cc1ccc2c(ccc3ccccc32)c1N1C=CN(C)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is UPDUUEPJJMNWMB-ATCWZHPCSA-N. The full InChI is InChI=1S/C23H22N.2C22H20N.C21H18N.C20H20N2/c1-15-12-23(24(4)14-17(15)3)21-13-22-19(11-16(21)2)10-9-18-7-5-6-8-20(18)22;1-15-8-11-22(23(3)14-15)20-13-21-18(12-16(20)2)10-9-17-6-4-5-7-19(17)21;1-15-10-11-23(3)22(12-15)20-14-21-18(13-16(20)2)9-8-17-6-4-5-7-19(17)21;1-15-13-17-11-10-16-7-3-4-8-18(16)20(17)14-19(15)21-9-5-6-12-22(21)2;1-14-8-10-18-17-7-5-4-6-16(17)9-11-19(18)20(14)22-13-12-21(3)15(22)2/h5-14H,1-4H3;2*4-14H,1-3H3;3-14H,1-2H3;4-13,15H,1-3H3/q4*+1;/t;;;;15-/m....0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1482.03 g/mol, XLogP of 25.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159036739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).