1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide

C21H19BrN2 — CID 46927943

IUPAC1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
SMILES[Br-].c1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C21H19N2.BrH/c1-2-6-18(7-3-1)15-22-12-13-23(17-22)16-19-10-11-20-8-4-5-9-21(20)14-19;/h1-14,17H,15-16H2;1H/q+1;/p-1
InChIKeyBHQIIDJFKWVAAD-UHFFFAOYSA-M
MW379.30 g/mol
LogP1.03
Rot. Bonds4

About 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide

1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide (PubChem CID 46927943) has the molecular formula C21H19BrN2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide.

Molecular Properties

Compound Name1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
PubChem CID46927943
Molecular FormulaC21H19BrN2
Molecular Weight379.30 g/mol
Exact Mass378.07
IUPAC Name1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
SMILES[Br-].c1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C21H19N2.BrH/c1-2-6-18(7-3-1)15-22-12-13-23(17-22)16-19-10-11-20-8-4-5-9-21(20)14-19;/h1-14,17H,15-16H2;1H/q+1;/p-1
InChIKeyBHQIIDJFKWVAAD-UHFFFAOYSA-M
XLogP1.03
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide?
The IUPAC name of 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide (CID 46927943) is 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide.
What is the SMILES notation for 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide?
The canonical SMILES for 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide is [Br-].c1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1.
What is the InChIKey of 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide?
The InChIKey is BHQIIDJFKWVAAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19N2.BrH/c1-2-6-18(7-3-1)15-22-12-13-23(17-22)16-19-10-11-20-8-4-5-9-21(20)14-19;/h1-14,17H,15-16H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide?
1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide has a molecular weight of 379.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide is sourced from PubChem (CID 46927943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).