1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide

C21H18Br2N2 — CID 46185909

IUPAC1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
SMILESBrc1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1.[Br-]
InChIInChI=1S/C21H18BrN2.BrH/c22-21-9-6-17(7-10-21)14-23-11-12-24(16-23)15-18-5-8-19-3-1-2-4-20(19)13-18;/h1-13,16H,14-15H2;1H/q+1;/p-1
InChIKeyNLNKOHUICXFFPB-UHFFFAOYSA-M
MW458.20 g/mol
LogP1.79
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide

1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide (PubChem CID 46185909) has the molecular formula C21H18Br2N2 and a molecular weight of 458.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
PubChem CID46185909
Molecular FormulaC21H18Br2N2
Molecular Weight458.20 g/mol
Exact Mass455.98
IUPAC Name1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
SMILESBrc1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1.[Br-]
InChIInChI=1S/C21H18BrN2.BrH/c22-21-9-6-17(7-10-21)14-23-11-12-24(16-23)15-18-5-8-19-3-1-2-4-20(19)13-18;/h1-13,16H,14-15H2;1H/q+1;/p-1
InChIKeyNLNKOHUICXFFPB-UHFFFAOYSA-M
XLogP1.79
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.20
LogP ≤ 51.79
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-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide (CID 46185909) is 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide is Brc1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1.[Br-].
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide?
The InChIKey is NLNKOHUICXFFPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18BrN2.BrH/c22-21-9-6-17(7-10-21)14-23-11-12-24(16-23)15-18-5-8-19-3-1-2-4-20(19)13-18;/h1-13,16H,14-15H2;1H/q+1;/p-1.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide?
1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide has a molecular weight of 458.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide is sourced from PubChem (CID 46185909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).