2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium

C33H32N2+2 — CID 153276076

IUPAC2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
SMILESCc1ccccc1C(c1ccccc1)(c1ccccc1C)c1cccc(-c2cccc[n+]2C)[n+]1C
InChIInChI=1S/C33H32N2/c1-25-15-8-10-19-28(25)33(27-17-6-5-7-18-27,29-20-11-9-16-26(29)2)32-23-14-22-31(35(32)4)30-21-12-13-24-34(30)3/h5-24H,1-4H3/q+2
InChIKeyVLMIVGUFCMMDGZ-UHFFFAOYSA-N
MW456.63 g/mol
LogP6.00
Rot. Bonds5

About 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium

2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium (PubChem CID 153276076) has the molecular formula C33H32N2+2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
PubChem CID153276076
Molecular FormulaC33H32N2+2
Molecular Weight456.63 g/mol
Exact Mass456.26
IUPAC Name2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
SMILESCc1ccccc1C(c1ccccc1)(c1ccccc1C)c1cccc(-c2cccc[n+]2C)[n+]1C
InChIInChI=1S/C33H32N2/c1-25-15-8-10-19-28(25)33(27-17-6-5-7-18-27,29-20-11-9-16-26(29)2)32-23-14-22-31(35(32)4)30-21-12-13-24-34(30)3/h5-24H,1-4H3/q+2
InChIKeyVLMIVGUFCMMDGZ-UHFFFAOYSA-N
XLogP6.00
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
2-methyl-3-[2-methyl-3-[2-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]propan-2-yl]phenyl]isoquinolin-2-ium
CID 123315659
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium
CID 153276035
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
1-methyl-2-(2-methyl-6-pyridin-4-ylphenyl)pyridin-1-ium
CID 176645803
1-methyl-2-[1-[2-methyl-3-(2-methylnaphthalen-1-yl)phenyl]-1-(2-methylphenyl)ethyl]pyridin-1-ium;1-methyl-2-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]pyridin-1-ium
CID 159155519
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 164777855
3-[(2-hydroxy-3-methylphenyl)-diphenylmethyl]benzene-1,2-diol
CID 118041075
methyl-[[1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium-2-yl]methyl]-(2-methylphenyl)-(1-methylpyridin-1-ium-2-yl)silane
CID 168787602
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083
[(2-methylphenyl)-diphenylmethyl]phosphane
CID 90111831

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium?
The IUPAC name of 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium (CID 153276076) is 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium.
What is the SMILES notation for 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium?
The canonical SMILES for 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium is Cc1ccccc1C(c1ccccc1)(c1ccccc1C)c1cccc(-c2cccc[n+]2C)[n+]1C.
What is the InChIKey of 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium?
The InChIKey is VLMIVGUFCMMDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2/c1-25-15-8-10-19-28(25)33(27-17-6-5-7-18-27,29-20-11-9-16-26(29)2)32-23-14-22-31(35(32)4)30-21-12-13-24-34(30)3/h5-24H,1-4H3/q+2.
What are the key properties of 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium?
2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium has a molecular weight of 456.63 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylphenyl)-phenylmethyl]-1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium is sourced from PubChem (CID 153276076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).