1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide

C24H27BrCl4N2 — CID 56673200

IUPAC1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide
SMILESCCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIInChI=1S/C24H27Cl4N2.BrH/c1-2-3-4-5-6-7-12-29-13-14-30(17-29)24(20-10-8-18(25)15-22(20)27)21-11-9-19(26)16-23(21)28;/h8-11,13-17,24H,2-7,12H2,1H3;1H/q+1;/p-1
InChIKeyLUUXNIUZXBMVEW-UHFFFAOYSA-M
MW565.21 g/mol
LogP5.39
Rot. Bonds10

About 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide

1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide (PubChem CID 56673200) has the molecular formula C24H27BrCl4N2 and a molecular weight of 565.21 g/mol. Its IUPAC name is 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide
PubChem CID56673200
Molecular FormulaC24H27BrCl4N2
Molecular Weight565.21 g/mol
Exact Mass562.01
IUPAC Name1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide
SMILESCCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIInChI=1S/C24H27Cl4N2.BrH/c1-2-3-4-5-6-7-12-29-13-14-30(17-29)24(20-10-8-18(25)15-22(20)27)21-11-9-19(26)16-23(21)28;/h8-11,13-17,24H,2-7,12H2,1H3;1H/q+1;/p-1
InChIKeyLUUXNIUZXBMVEW-UHFFFAOYSA-M
XLogP5.39
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.21
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide?
The IUPAC name of 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide (CID 56673200) is 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide.
What is the SMILES notation for 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide?
The canonical SMILES for 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide is CCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-].
What is the InChIKey of 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide?
The InChIKey is LUUXNIUZXBMVEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27Cl4N2.BrH/c1-2-3-4-5-6-7-12-29-13-14-30(17-29)24(20-10-8-18(25)15-22(20)27)21-11-9-19(26)16-23(21)28;/h8-11,13-17,24H,2-7,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide?
1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide has a molecular weight of 565.21 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,4-dichlorophenyl)methyl]-3-octylimidazol-3-ium bromide is sourced from PubChem (CID 56673200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).