2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide

C16H20Br2N4 — CID 139068788

IUPAC2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide
SMILESCc1[nH]cc[n+]1Cc1ccc(C[n+]2cc[nH]c2C)cc1.[Br-].[Br-]
InChIInChI=1S/C16H18N4.2BrH/c1-13-17-7-9-19(13)11-15-3-5-16(6-4-15)12-20-10-8-18-14(20)2;;/h3-10H,11-12H2,1-2H3;2*1H
InChIKeyLCSQBRHXUZHTFU-UHFFFAOYSA-N
MW428.17 g/mol
LogP-4.36
Rot. Bonds4

About 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide

2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide (PubChem CID 139068788) has the molecular formula C16H20Br2N4 and a molecular weight of 428.17 g/mol. Its IUPAC name is 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide.

Molecular Properties

Compound Name2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide
PubChem CID139068788
Molecular FormulaC16H20Br2N4
Molecular Weight428.17 g/mol
Exact Mass426.01
IUPAC Name2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide
SMILESCc1[nH]cc[n+]1Cc1ccc(C[n+]2cc[nH]c2C)cc1.[Br-].[Br-]
InChIInChI=1S/C16H18N4.2BrH/c1-13-17-7-9-19(13)11-15-3-5-16(6-4-15)12-20-10-8-18-14(20)2;;/h3-10H,11-12H2,1-2H3;2*1H
InChIKeyLCSQBRHXUZHTFU-UHFFFAOYSA-N
XLogP-4.36
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.17
LogP ≤ 5-4.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide?
The IUPAC name of 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide (CID 139068788) is 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide.
What is the SMILES notation for 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide?
The canonical SMILES for 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide is Cc1[nH]cc[n+]1Cc1ccc(C[n+]2cc[nH]c2C)cc1.[Br-].[Br-].
What is the InChIKey of 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide?
The InChIKey is LCSQBRHXUZHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4.2BrH/c1-13-17-7-9-19(13)11-15-3-5-16(6-4-15)12-20-10-8-18-14(20)2;;/h3-10H,11-12H2,1-2H3;2*1H.
What are the key properties of 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide?
2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide has a molecular weight of 428.17 g/mol, XLogP of -4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium dibromide is sourced from PubChem (CID 139068788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).