1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium

C40H38N2+2 — CID 2306810

IUPAC1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium
SMILESC[n+]1c(-c2ccccc2)cc(CCCCc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C40H38N2/c1-41-37(33-19-7-3-8-20-33)27-31(28-38(41)34-21-9-4-10-22-34)17-15-16-18-32-29-39(35-23-11-5-12-24-35)42(2)40(30-32)36-25-13-6-14-26-36/h3-14,19-30H,15-18H2,1-2H3/q+2
InChIKeyFXCDWSMBGCLNKT-UHFFFAOYSA-N
MW546.76 g/mol
LogP8.57
Rot. Bonds9

About 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium

1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium (PubChem CID 2306810) has the molecular formula C40H38N2+2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium
PubChem CID2306810
Molecular FormulaC40H38N2+2
Molecular Weight546.76 g/mol
Exact Mass546.30
IUPAC Name1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium
SMILESC[n+]1c(-c2ccccc2)cc(CCCCc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C40H38N2/c1-41-37(33-19-7-3-8-20-33)27-31(28-38(41)34-21-9-4-10-22-34)17-15-16-18-32-29-39(35-23-11-5-12-24-35)42(2)40(30-32)36-25-13-6-14-26-36/h3-14,19-30H,15-18H2,1-2H3/q+2
InChIKeyFXCDWSMBGCLNKT-UHFFFAOYSA-N
XLogP8.57
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium with MolForge

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Related Compounds

1,1'-Diethyl-2,2'-cyanine iodide
CID 5484462
Pinacyanol chloride
CID 6364575
Carbocyanine
CID 5463350
2,6-Diphenylpyridine
CID 72920
1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium
CID 1551050
3,4-Dimethyl-2,6-diphenylpyridine
CID 3110002
Pseudoisocyanine chloride
CID 5717105
Ropizine
CID 9568666
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
Benzenamine, 4-(2,6-diphenyl-4-pyridinyl)-N,N-dimethyl-
CID 93126
1,1'-Diethyl-2,2'-dicarbocyanine iodide
CID 5702691
10-Methylacridinium
CID 22000

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium?
The IUPAC name of 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium (CID 2306810) is 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium?
The canonical SMILES for 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium is C[n+]1c(-c2ccccc2)cc(CCCCc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium?
The InChIKey is FXCDWSMBGCLNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2/c1-41-37(33-19-7-3-8-20-33)27-31(28-38(41)34-21-9-4-10-22-34)17-15-16-18-32-29-39(35-23-11-5-12-24-35)42(2)40(30-32)36-25-13-6-14-26-36/h3-14,19-30H,15-18H2,1-2H3/q+2.
What are the key properties of 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium?
1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium has a molecular weight of 546.76 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)butyl]-2,6-diphenylpyridin-1-ium is sourced from PubChem (CID 2306810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).