1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide

C24H25IN2 — CID 44655815

IUPAC1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide
SMILESCc1c(-c2ccccc2)c2ccccc2n1CCc1ccc(C)[n+](C)c1.[I-]
InChIInChI=1S/C24H25N2.HI/c1-18-13-14-20(17-25(18)3)15-16-26-19(2)24(21-9-5-4-6-10-21)22-11-7-8-12-23(22)26;/h4-14,17H,15-16H2,1-3H3;1H/q+1;/p-1
InChIKeyYYVAIPQIVJLRIO-UHFFFAOYSA-M
MW468.38 g/mol
LogP2.00
Rot. Bonds4

About 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide

1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide (PubChem CID 44655815) has the molecular formula C24H25IN2 and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide.

Molecular Properties

Compound Name1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide
PubChem CID44655815
Molecular FormulaC24H25IN2
Molecular Weight468.38 g/mol
Exact Mass468.11
IUPAC Name1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide
SMILESCc1c(-c2ccccc2)c2ccccc2n1CCc1ccc(C)[n+](C)c1.[I-]
InChIInChI=1S/C24H25N2.HI/c1-18-13-14-20(17-25(18)3)15-16-26-19(2)24(21-9-5-4-6-10-21)22-11-7-8-12-23(22)26;/h4-14,17H,15-16H2,1-3H3;1H/q+1;/p-1
InChIKeyYYVAIPQIVJLRIO-UHFFFAOYSA-M
XLogP2.00
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide?
The IUPAC name of 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide (CID 44655815) is 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide.
What is the SMILES notation for 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide?
The canonical SMILES for 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide is Cc1c(-c2ccccc2)c2ccccc2n1CCc1ccc(C)[n+](C)c1.[I-].
What is the InChIKey of 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide?
The InChIKey is YYVAIPQIVJLRIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N2.HI/c1-18-13-14-20(17-25(18)3)15-16-26-19(2)24(21-9-5-4-6-10-21)22-11-7-8-12-23(22)26;/h4-14,17H,15-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide?
1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide has a molecular weight of 468.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,6-dimethylpyridin-1-ium-3-yl)ethyl]-2-methyl-3-phenylindole iodide is sourced from PubChem (CID 44655815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).