1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide

C19H21BrCl2N2 — CID 86719632

IUPAC1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide
SMILESCCCC[n+]1cn(-c2c(CC)ccc3ccccc23)c(Cl)c1Cl.[Br-]
InChIInChI=1S/C19H21Cl2N2.BrH/c1-3-5-12-22-13-23(19(21)18(22)20)17-14(4-2)10-11-15-8-6-7-9-16(15)17;/h6-11,13H,3-5,12H2,1-2H3;1H/q+1;/p-1
InChIKeyTXURKKPZGCZJEC-UHFFFAOYSA-M
MW428.20 g/mol
LogP2.59
Rot. Bonds5

About 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide

1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide (PubChem CID 86719632) has the molecular formula C19H21BrCl2N2 and a molecular weight of 428.20 g/mol. Its IUPAC name is 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide
PubChem CID86719632
Molecular FormulaC19H21BrCl2N2
Molecular Weight428.20 g/mol
Exact Mass426.03
IUPAC Name1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide
SMILESCCCC[n+]1cn(-c2c(CC)ccc3ccccc23)c(Cl)c1Cl.[Br-]
InChIInChI=1S/C19H21Cl2N2.BrH/c1-3-5-12-22-13-23(19(21)18(22)20)17-14(4-2)10-11-15-8-6-7-9-16(15)17;/h6-11,13H,3-5,12H2,1-2H3;1H/q+1;/p-1
InChIKeyTXURKKPZGCZJEC-UHFFFAOYSA-M
XLogP2.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide?
The IUPAC name of 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide (CID 86719632) is 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide.
What is the SMILES notation for 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide?
The canonical SMILES for 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide is CCCC[n+]1cn(-c2c(CC)ccc3ccccc23)c(Cl)c1Cl.[Br-].
What is the InChIKey of 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide?
The InChIKey is TXURKKPZGCZJEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21Cl2N2.BrH/c1-3-5-12-22-13-23(19(21)18(22)20)17-14(4-2)10-11-15-8-6-7-9-16(15)17;/h6-11,13H,3-5,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide?
1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide has a molecular weight of 428.20 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide is sourced from PubChem (CID 86719632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).