1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide

C30H39BrCl4N2O — CID 21443149

IUPAC1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide
SMILESCCCCCCCCCCCCn1cc[n+](CC(OCc2c(Cl)cccc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIInChI=1S/C30H39Cl4N2O.BrH/c1-2-3-4-5-6-7-8-9-10-11-17-35-18-19-36(23-35)21-30(25-16-15-24(31)20-29(25)34)37-22-26-27(32)13-12-14-28(26)33;/h12-16,18-20,23,30H,2-11,17,21-22H2,1H3;1H/q+1;/p-1
InChIKeyCQFQMFDVLALIHJ-UHFFFAOYSA-M
MW665.37 g/mol
LogP7.27
Rot. Bonds17

About 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide

1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide (PubChem CID 21443149) has the molecular formula C30H39BrCl4N2O and a molecular weight of 665.37 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide
PubChem CID21443149
Molecular FormulaC30H39BrCl4N2O
Molecular Weight665.37 g/mol
Exact Mass662.10
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide
SMILESCCCCCCCCCCCCn1cc[n+](CC(OCc2c(Cl)cccc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-]
InChIInChI=1S/C30H39Cl4N2O.BrH/c1-2-3-4-5-6-7-8-9-10-11-17-35-18-19-36(23-35)21-30(25-16-15-24(31)20-29(25)34)37-22-26-27(32)13-12-14-28(26)33;/h12-16,18-20,23,30H,2-11,17,21-22H2,1H3;1H/q+1;/p-1
InChIKeyCQFQMFDVLALIHJ-UHFFFAOYSA-M
XLogP7.27
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.37
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide (CID 21443149) is 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide is CCCCCCCCCCCCn1cc[n+](CC(OCc2c(Cl)cccc2Cl)c2ccc(Cl)cc2Cl)c1.[Br-].
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide?
The InChIKey is CQFQMFDVLALIHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39Cl4N2O.BrH/c1-2-3-4-5-6-7-8-9-10-11-17-35-18-19-36(23-35)21-30(25-16-15-24(31)20-29(25)34)37-22-26-27(32)13-12-14-28(26)33;/h12-16,18-20,23,30H,2-11,17,21-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide?
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide has a molecular weight of 665.37 g/mol, XLogP of 7.27, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-3-dodecylimidazol-1-ium bromide is sourced from PubChem (CID 21443149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).