1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide

C31H42Br2N4 — CID 78198750

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C31H42N4.2BrH/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-17-15-32(20-34)19-33-16-18-35(21-33)31-28(24(5)6)13-10-14-29(31)25(7)8;;/h9-18,20-25H,19H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyZZGWEIDPDBDPOH-UHFFFAOYSA-L
MW630.51 g/mol
LogP0.85
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide

1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide (PubChem CID 78198750) has the molecular formula C31H42Br2N4 and a molecular weight of 630.51 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide
PubChem CID78198750
Molecular FormulaC31H42Br2N4
Molecular Weight630.51 g/mol
Exact Mass628.18
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C31H42N4.2BrH/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-17-15-32(20-34)19-33-16-18-35(21-33)31-28(24(5)6)13-10-14-29(31)25(7)8;;/h9-18,20-25H,19H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyZZGWEIDPDBDPOH-UHFFFAOYSA-L
XLogP0.85
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.51
LogP ≤ 50.85
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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Related Compounds

4,4'-Di(1H-imidazol-1-yl)-1,1'-biphenyl
CID 57393199
1-(2,6-Diisopropylphenyl)imidazole
CID 15879265
1,1'-((2,5-Dimethyl-1,4-phenylene)bis(methylene))bis(1H-imidazole)
CID 658311
1-Ethyl-5-(imidazol-1-yl-phenyl-methyl)-1H-indole
CID 44341253
1-(4-Phenylphenyl)imidazole
CID 677923
1H-Imidazole, 1-(2-(1-methylethyl)phenyl)-
CID 3015221
1-Ethyl-3-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]-1H-indole
CID 10087312
1-Cycloheptyl-1-[(4-imidazol-1-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10574677
1-(2,6-Diisopropyl-phenyl)-3-(1-dodecyl-1H-imidazol-4-yl)-urea
CID 10575716
1-Benzyl-3-[4-[4-(3-benzylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium dibromide
CID 46184867
1-[(4-Nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide
CID 46184869
1-Methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide
CID 46184873

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide (CID 78198750) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
The InChIKey is ZZGWEIDPDBDPOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H42N4.2BrH/c1-22(2)26-11-9-12-27(23(3)4)30(26)34-17-15-32(20-34)19-33-16-18-35(21-33)31-28(24(5)6)13-10-14-29(31)25(7)8;;/h9-18,20-25H,19H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide?
1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide has a molecular weight of 630.51 g/mol, XLogP of 0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium dibromide is sourced from PubChem (CID 78198750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).