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

C34H47BrCl4N2 — CID 56661537

IUPAC1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIInChI=1S/C34H47Cl4N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-23-24-40(27-39)34(30-20-18-28(35)25-32(30)37)31-21-19-29(36)26-33(31)38;/h18-21,23-27,34H,2-17,22H2,1H3;1H/q+1;/p-1
InChIKeyUQLDSJMOGVYCIS-UHFFFAOYSA-M
MW705.48 g/mol
LogP9.29
Rot. Bonds20

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

1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide (PubChem CID 56661537) has the molecular formula C34H47BrCl4N2 and a molecular weight of 705.48 g/mol. Its IUPAC name is 1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide
PubChem CID56661537
Molecular FormulaC34H47BrCl4N2
Molecular Weight705.48 g/mol
Exact Mass702.17
IUPAC Name1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIInChI=1S/C34H47Cl4N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-23-24-40(27-39)34(30-20-18-28(35)25-32(30)37)31-21-19-29(36)26-33(31)38;/h18-21,23-27,34H,2-17,22H2,1H3;1H/q+1;/p-1
InChIKeyUQLDSJMOGVYCIS-UHFFFAOYSA-M
XLogP9.29
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.48
LogP ≤ 59.29
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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Related Compounds

1-[2-butoxy-2-(2,4-dichlorophenyl)ethyl]-3-[(4-chlorophenyl)-(4-fluorophenyl)methyl]imidazol-1-ium chloride
CID 86734655
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide
CID 21443149
1-(1-bromodecyl)-2,4-dichlorobenzene
CID 65427160
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-(3-decylimidazol-3-ium-1-yl)ethanol acetate
CID 165178007
1,4-dichloro-2-(1-chlorooctyl)benzene
CID 63436691

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide?
The IUPAC name of 1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide (CID 56661537) is 1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide.
What is the SMILES notation for 1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide?
The canonical SMILES for 1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide is CCCCCCCCCCCCCCCCCC[n+]1ccn(C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-].
What is the InChIKey of 1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide?
The InChIKey is UQLDSJMOGVYCIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H47Cl4N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-39-23-24-40(27-39)34(30-20-18-28(35)25-32(30)37)31-21-19-29(36)26-33(31)38;/h18-21,23-27,34H,2-17,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide?
1-[bis(2,4-dichlorophenyl)methyl]-3-octadecylimidazol-3-ium bromide has a molecular weight of 705.48 g/mol, XLogP of 9.29, 20 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-octadecylimidazol-3-ium bromide is sourced from PubChem (CID 56661537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).