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

C26H31BrCl4N2 — CID 56676531

IUPAC1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide
SMILESCCCCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIInChI=1S/C26H31Cl4N2.BrH/c1-2-3-4-5-6-7-8-9-14-31-15-16-32(19-31)26(22-12-10-20(27)17-24(22)29)23-13-11-21(28)18-25(23)30;/h10-13,15-19,26H,2-9,14H2,1H3;1H/q+1;/p-1
InChIKeyKHUNMTRAIIQZRS-UHFFFAOYSA-M
MW593.26 g/mol
LogP6.17
Rot. Bonds12

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

1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide (PubChem CID 56676531) has the molecular formula C26H31BrCl4N2 and a molecular weight of 593.26 g/mol. Its IUPAC name is 1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide
PubChem CID56676531
Molecular FormulaC26H31BrCl4N2
Molecular Weight593.26 g/mol
Exact Mass590.04
IUPAC Name1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide
SMILESCCCCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIInChI=1S/C26H31Cl4N2.BrH/c1-2-3-4-5-6-7-8-9-14-31-15-16-32(19-31)26(22-12-10-20(27)17-24(22)29)23-13-11-21(28)18-25(23)30;/h10-13,15-19,26H,2-9,14H2,1H3;1H/q+1;/p-1
InChIKeyKHUNMTRAIIQZRS-UHFFFAOYSA-M
XLogP6.17
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.26
LogP ≤ 56.17
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-decylimidazol-3-ium bromide?
The IUPAC name of 1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide (CID 56676531) is 1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide.
What is the SMILES notation for 1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide?
The canonical SMILES for 1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide is CCCCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-].
What is the InChIKey of 1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide?
The InChIKey is KHUNMTRAIIQZRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31Cl4N2.BrH/c1-2-3-4-5-6-7-8-9-14-31-15-16-32(19-31)26(22-12-10-20(27)17-24(22)29)23-13-11-21(28)18-25(23)30;/h10-13,15-19,26H,2-9,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide?
1-[bis(2,4-dichlorophenyl)methyl]-3-decylimidazol-3-ium bromide has a molecular weight of 593.26 g/mol, XLogP of 6.17, 12 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-decylimidazol-3-ium bromide is sourced from PubChem (CID 56676531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).