2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide

C25H26IN3 — CID 69227932

IUPAC2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide
SMILESCC[n+]1c(C=Cc2cc(C)n(-c3cccnc3)c2C)ccc2cc(C)ccc21.[I-]
InChIInChI=1S/C25H26N3.HI/c1-5-27-23(12-10-22-15-18(2)8-13-25(22)27)11-9-21-16-19(3)28(20(21)4)24-7-6-14-26-17-24;/h6-17H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyBVMZGDFJDFKSPY-UHFFFAOYSA-M
MW495.41 g/mol
LogP2.43
Rot. Bonds4

About 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide

2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide (PubChem CID 69227932) has the molecular formula C25H26IN3 and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide
PubChem CID69227932
Molecular FormulaC25H26IN3
Molecular Weight495.41 g/mol
Exact Mass495.12
IUPAC Name2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide
SMILESCC[n+]1c(C=Cc2cc(C)n(-c3cccnc3)c2C)ccc2cc(C)ccc21.[I-]
InChIInChI=1S/C25H26N3.HI/c1-5-27-23(12-10-22-15-18(2)8-13-25(22)27)11-9-21-16-19(3)28(20(21)4)24-7-6-14-26-17-24;/h6-17H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyBVMZGDFJDFKSPY-UHFFFAOYSA-M
XLogP2.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide?
The IUPAC name of 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide (CID 69227932) is 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide is CC[n+]1c(C=Cc2cc(C)n(-c3cccnc3)c2C)ccc2cc(C)ccc21.[I-].
What is the InChIKey of 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide?
The InChIKey is BVMZGDFJDFKSPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N3.HI/c1-5-27-23(12-10-22-15-18(2)8-13-25(22)27)11-9-21-16-19(3)28(20(21)4)24-7-6-14-26-17-24;/h6-17H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide?
2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide has a molecular weight of 495.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)ethenyl]-1-ethyl-6-methylquinolin-1-ium iodide is sourced from PubChem (CID 69227932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).