2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide

C21H24BrIN2 — CID 156773599

IUPAC2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2I)c(C)c1.[Br-]
InChIInChI=1S/C21H24IN2.BrH/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;/h7-12H,1-6H3;1H/q+1;/p-1
InChIKeyOUNPSGJUPGPXIN-UHFFFAOYSA-M
MW511.25 g/mol
LogP2.21
Rot. Bonds2

About 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide

2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide (PubChem CID 156773599) has the molecular formula C21H24BrIN2 and a molecular weight of 511.25 g/mol. Its IUPAC name is 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide.

Molecular Properties

Compound Name2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide
PubChem CID156773599
Molecular FormulaC21H24BrIN2
Molecular Weight511.25 g/mol
Exact Mass510.02
IUPAC Name2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2I)c(C)c1.[Br-]
InChIInChI=1S/C21H24IN2.BrH/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;/h7-12H,1-6H3;1H/q+1;/p-1
InChIKeyOUNPSGJUPGPXIN-UHFFFAOYSA-M
XLogP2.21
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide?
The IUPAC name of 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide (CID 156773599) is 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide.
What is the SMILES notation for 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide?
The canonical SMILES for 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2I)c(C)c1.[Br-].
What is the InChIKey of 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide?
The InChIKey is OUNPSGJUPGPXIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24IN2.BrH/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6;/h7-12H,1-6H3;1H/q+1;/p-1.
What are the key properties of 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide?
2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide has a molecular weight of 511.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide is sourced from PubChem (CID 156773599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).