ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium

C88H133N12+5 — CID 158791543

IUPACethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c2c3ccc[n+](C)c3c3c(C)cccc3c2c1C.Cc1ccccc1-c1nccc[n+]1C.Cc1ccncc1-c1nccc[n+]1C.Cc1cnccc1-c1nccc[n+]1C.Cc1ncccc1-c1nccc[n+]1C
InChIInChI=1S/C23H24N.C12H13N2.3C11H12N3.10C2H6/c1-13-9-7-10-18-20(13)23-19(11-8-12-24(23)6)22-17(5)15(3)14(2)16(4)21(18)22;1-10-6-3-4-7-11(10)12-13-8-5-9-14(12)2;1-9-8-12-6-4-10(9)11-13-5-3-7-14(11)2;1-9-4-6-12-8-10(9)11-13-5-3-7-14(11)2;1-9-10(5-3-6-12-9)11-13-7-4-8-14(11)2;10*1-2/h7-12H,1-6H3;3-9H,1-2H3;3*3-8H,1-2H3;10*1-2H3/q5*+1;;;;;;;;;;
InChIKeyFGIKBMRUCVSKQI-UHFFFAOYSA-N
MW1359.12 g/mol
LogP21.49
Rot. Bonds4

About ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium

ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium (PubChem CID 158791543) has the molecular formula C88H133N12+5 and a molecular weight of 1359.12 g/mol. Its IUPAC name is ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium.

Molecular Properties

Compound Nameethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium
PubChem CID158791543
Molecular FormulaC88H133N12+5
Molecular Weight1359.12 g/mol
Exact Mass1358.07
IUPAC Nameethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c2c3ccc[n+](C)c3c3c(C)cccc3c2c1C.Cc1ccccc1-c1nccc[n+]1C.Cc1ccncc1-c1nccc[n+]1C.Cc1cnccc1-c1nccc[n+]1C.Cc1ncccc1-c1nccc[n+]1C
InChIInChI=1S/C23H24N.C12H13N2.3C11H12N3.10C2H6/c1-13-9-7-10-18-20(13)23-19(11-8-12-24(23)6)22-17(5)15(3)14(2)16(4)21(18)22;1-10-6-3-4-7-11(10)12-13-8-5-9-14(12)2;1-9-8-12-6-4-10(9)11-13-5-3-7-14(11)2;1-9-4-6-12-8-10(9)11-13-5-3-7-14(11)2;1-9-10(5-3-6-12-9)11-13-7-4-8-14(11)2;10*1-2/h7-12H,1-6H3;3-9H,1-2H3;3*3-8H,1-2H3;10*1-2H3/q5*+1;;;;;;;;;;
InChIKeyFGIKBMRUCVSKQI-UHFFFAOYSA-N
XLogP21.49
TPSA109.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.12
LogP ≤ 521.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium with MolForge

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Related Compounds

ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium
CID 158329451
3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylpyridine;3-(1,3-dimethylimidazol-1-ium-2-yl)-4-methylpyridine;4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylpyridine;4-(1,3-dimethylimidazol-1-ium-2-yl)-5-methylpyrimidine;5-(1,3-dimethylimidazol-1-ium-2-yl)-4-methylpyrimidine;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;ethane
CID 162214427
ethane;1-methyl-6-(2-methylphenyl)pyrimidin-1-ium;1-methyl-6-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-6-(4-methyl-3-pyridinyl)pyrimidin-1-ium;4-methyl-5-(1-methylpyrimidin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyrimidin-1-ium-2-yl)pyrimidine
CID 161472079
ethane;1-methyl-2-(2-methylphenyl)pyridin-1-ium;2-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-3-(1-methylpyridin-1-ium-2-yl)pyridine;4-methyl-5-(1-methylpyridin-1-ium-2-yl)pyrimidine;5-methyl-4-(1-methylpyridin-1-ium-2-yl)pyrimidine
CID 161308659
1,2-dimethyl-3-(2-methylphenyl)pyrazol-1-ium;3-(1,2-dimethylpyrazol-1-ium-3-yl)-2-methylpyridine;3-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyridine;4-(1,2-dimethylpyrazol-1-ium-3-yl)-3-methylpyridine;5-(1,2-dimethylpyrazol-1-ium-3-yl)-4-methylpyrimidine;ethane
CID 160835803
3-methyl-4-(2-methylphenyl)pyridine
CID 130153052
2-(1,4-dimethylpyrazol-5-yl)-3-methylpyridine;3-(1,4-dimethylpyrazol-5-yl)-2-methylpyridine;3-(1,4-dimethylpyrazol-5-yl)-4-methylpyridine;4-(1,4-dimethylpyrazol-5-yl)-3-methylpyridine;ethane
CID 163461529
1-methyl-2-(2-methyl-3-pyridinyl)-1,3,5-triazin-1-ium
CID 123678019
3-methyl-2-(2-methylphenyl)quinazolin-3-ium
CID 123266247
3-methyl-4-naphthalen-1-ylpyridine
CID 12872900
5-tert-butyl-1-methyl-2-(2-methylphenyl)pyrimidin-1-ium
CID 172534817
1,10-dimethyl-9-(1,4,5-trimethylimidazol-2-yl)benzo[c][1,5]naphthyridin-1-ium;1,12-dimethyl-11-(1,4,5-trimethylimidazol-2-yl)phenanthro[9,10-b]pyridin-1-ium;1-methyl-2-[2-methyl-3-(1,4,5-trimethylimidazol-2-yl)phenyl]pyrimidin-1-ium;1,2,4-trimethyl-6-[2-methyl-3-(1,4,5-trimethylimidazol-2-yl)phenyl]-1,3,5-triazin-1-ium
CID 159505739

Frequently Asked Questions

What is the IUPAC name of ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium?
The IUPAC name of ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium (CID 158791543) is ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium.
What is the SMILES notation for ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium?
The canonical SMILES for ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c2c3ccc[n+](C)c3c3c(C)cccc3c2c1C.Cc1ccccc1-c1nccc[n+]1C.Cc1ccncc1-c1nccc[n+]1C.Cc1cnccc1-c1nccc[n+]1C.Cc1ncccc1-c1nccc[n+]1C.
What is the InChIKey of ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium?
The InChIKey is FGIKBMRUCVSKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N.C12H13N2.3C11H12N3.10C2H6/c1-13-9-7-10-18-20(13)23-19(11-8-12-24(23)6)22-17(5)15(3)14(2)16(4)21(18)22;1-10-6-3-4-7-11(10)12-13-8-5-9-14(12)2;1-9-8-12-6-4-10(9)11-13-5-3-7-14(11)2;1-9-4-6-12-8-10(9)11-13-5-3-7-14(11)2;1-9-10(5-3-6-12-9)11-13-7-4-8-14(11)2;10*1-2/h7-12H,1-6H3;3-9H,1-2H3;3*3-8H,1-2H3;10*1-2H3/q5*+1;;;;;;;;;;.
What are the key properties of ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium?
ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium has a molecular weight of 1359.12 g/mol, XLogP of 21.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,5,6,7,8,12-hexamethylphenanthro[9,10-b]pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyrimidin-1-ium;1-methyl-2-(2-methyl-3-pyridinyl)pyrimidin-1-ium;1-methyl-2-(3-methyl-4-pyridinyl)pyrimidin-1-ium;1-methyl-2-(4-methyl-3-pyridinyl)pyrimidin-1-ium is sourced from PubChem (CID 158791543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).