1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium

C23H28N2+2 — CID 57313176

IUPAC1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCc1cc(-c2cc(C)[n+](C)c(CCc3ccccc3)c2)cc(C)[n+]1C
InChIInChI=1S/C23H28N2/c1-17-13-21(14-18(2)24(17)4)22-15-19(3)25(5)23(16-22)12-11-20-9-7-6-8-10-20/h6-10,13-16H,11-12H2,1-5H3/q+2
InChIKeyIWUDDUNBTVMEGR-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.71
Rot. Bonds4

About 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium

1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 57313176) has the molecular formula C23H28N2+2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID57313176
Molecular FormulaC23H28N2+2
Molecular Weight332.49 g/mol
Exact Mass332.22
IUPAC Name1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCc1cc(-c2cc(C)[n+](C)c(CCc3ccccc3)c2)cc(C)[n+]1C
InChIInChI=1S/C23H28N2/c1-17-13-21(14-18(2)24(17)4)22-15-19(3)25(5)23(16-22)12-11-20-9-7-6-8-10-20/h6-10,13-16H,11-12H2,1-5H3/q+2
InChIKeyIWUDDUNBTVMEGR-UHFFFAOYSA-N
XLogP3.71
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium (CID 57313176) is 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium is Cc1cc(-c2cc(C)[n+](C)c(CCc3ccccc3)c2)cc(C)[n+]1C.
What is the InChIKey of 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is IWUDDUNBTVMEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2/c1-17-13-21(14-18(2)24(17)4)22-15-19(3)25(5)23(16-22)12-11-20-9-7-6-8-10-20/h6-10,13-16H,11-12H2,1-5H3/q+2.
What are the key properties of 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium?
1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 332.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-(2-phenylethyl)-4-(1,2,6-trimethylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 57313176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).