2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide

C25H22BrN3 — CID 134147191

IUPAC2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide
SMILESCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C25H22N3.BrH/c1-19-27(17-20-10-11-21-6-2-3-8-23(21)16-20)14-15-28(19)18-24-13-12-22-7-4-5-9-25(22)26-24;/h2-16H,17-18H2,1H3;1H/q+1;/p-1
InChIKeyLNDBFIAUQLLEIN-UHFFFAOYSA-M
MW444.38 g/mol
LogP1.89
Rot. Bonds4

About 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide

2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide (PubChem CID 134147191) has the molecular formula C25H22BrN3 and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide.

Molecular Properties

Compound Name2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide
PubChem CID134147191
Molecular FormulaC25H22BrN3
Molecular Weight444.38 g/mol
Exact Mass443.10
IUPAC Name2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide
SMILESCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C25H22N3.BrH/c1-19-27(17-20-10-11-21-6-2-3-8-23(21)16-20)14-15-28(19)18-24-13-12-22-7-4-5-9-25(22)26-24;/h2-16H,17-18H2,1H3;1H/q+1;/p-1
InChIKeyLNDBFIAUQLLEIN-UHFFFAOYSA-M
XLogP1.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide?
The IUPAC name of 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide (CID 134147191) is 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide.
What is the SMILES notation for 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide?
The canonical SMILES for 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide is Cc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide?
The InChIKey is LNDBFIAUQLLEIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N3.BrH/c1-19-27(17-20-10-11-21-6-2-3-8-23(21)16-20)14-15-28(19)18-24-13-12-22-7-4-5-9-25(22)26-24;/h2-16H,17-18H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide?
2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide has a molecular weight of 444.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide is sourced from PubChem (CID 134147191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).