ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium

C41H56N2+2 — CID 161214626

IUPACethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCC.CC.CC.CC.Cc1ccc2c(c1-c1cccc[n+]1C)Cc1ccccc1-2.Cc1ccccc1-c1cccc[n+]1C
InChIInChI=1S/C20H18N.C13H14N.4C2H6/c1-14-10-11-17-16-8-4-3-7-15(16)13-18(17)20(14)19-9-5-6-12-21(19)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;4*1-2/h3-12H,13H2,1-2H3;3-10H,1-2H3;4*1-2H3/q2*+1;;;;
InChIKeyHIHDUHXAHFAJKB-UHFFFAOYSA-N
MW576.91 g/mol
LogP10.65
Rot. Bonds2

About ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium

ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 161214626) has the molecular formula C41H56N2+2 and a molecular weight of 576.91 g/mol. Its IUPAC name is ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Nameethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID161214626
Molecular FormulaC41H56N2+2
Molecular Weight576.91 g/mol
Exact Mass576.44
IUPAC Nameethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCC.CC.CC.CC.Cc1ccc2c(c1-c1cccc[n+]1C)Cc1ccccc1-2.Cc1ccccc1-c1cccc[n+]1C
InChIInChI=1S/C20H18N.C13H14N.4C2H6/c1-14-10-11-17-16-8-4-3-7-15(16)13-18(17)20(14)19-9-5-6-12-21(19)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;4*1-2/h3-12H,13H2,1-2H3;3-10H,1-2H3;4*1-2H3/q2*+1;;;;
InChIKeyHIHDUHXAHFAJKB-UHFFFAOYSA-N
XLogP10.65
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methyl-9H-fluoren-3-yl)pyridin-1-ium;1-methyl-2-(3-methyl-9H-fluoren-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-9H-fluoren-4-yl)pyridin-1-ium
CID 159448244
1,2-bis(2-methylphenyl)-9H-fluorene
CID 23369064
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
2-methyl-1-[2-(2-methyl-9H-fluoren-1-yl)ethyl]-9H-fluorene
CID 22912619
10,13-dimethyltetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene
CID 10755502
1-(2-ethyl-9H-fluoren-1-yl)-4,5-dimethyl-9H-fluorene
CID 22912623
4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 161398966
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
CID 140899480
bis(1,2-dimethyl-6-(2-methylphenyl)pyridin-1-ium);bis(1,3-dimethyl-2-(2-methylphenyl)pyridin-1-ium);2-(2,6-dimethylphenyl)-1-methylpyridin-1-ium
CID 162169216
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 161214626) is ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium is CC.CC.CC.CC.Cc1ccc2c(c1-c1cccc[n+]1C)Cc1ccccc1-2.Cc1ccccc1-c1cccc[n+]1C.
What is the InChIKey of ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is HIHDUHXAHFAJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.C13H14N.4C2H6/c1-14-10-11-17-16-8-4-3-7-15(16)13-18(17)20(14)19-9-5-6-12-21(19)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;4*1-2/h3-12H,13H2,1-2H3;3-10H,1-2H3;4*1-2H3/q2*+1;;;;.
What are the key properties of ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?
ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 576.91 g/mol, XLogP of 10.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 161214626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).