1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium

C19H23Cl2N2+ — CID 86719651

IUPAC1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium
SMILESCCCC[n+]1cn(C2(CC)C=Cc3ccccc3C2)c(Cl)c1Cl
InChIInChI=1S/C19H23Cl2N2/c1-3-5-12-22-14-23(18(21)17(22)20)19(4-2)11-10-15-8-6-7-9-16(15)13-19/h6-11,14H,3-5,12-13H2,1-2H3/q+1
InChIKeyKUXFBPNSXNABIM-UHFFFAOYSA-N
MW350.31 g/mol
LogP5.26
Rot. Bonds5

About 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium

1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium (PubChem CID 86719651) has the molecular formula C19H23Cl2N2+ and a molecular weight of 350.31 g/mol. Its IUPAC name is 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium
PubChem CID86719651
Molecular FormulaC19H23Cl2N2+
Molecular Weight350.31 g/mol
Exact Mass349.12
IUPAC Name1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium
SMILESCCCC[n+]1cn(C2(CC)C=Cc3ccccc3C2)c(Cl)c1Cl
InChIInChI=1S/C19H23Cl2N2/c1-3-5-12-22-14-23(18(21)17(22)20)19(4-2)11-10-15-8-6-7-9-16(15)13-19/h6-11,14H,3-5,12-13H2,1-2H3/q+1
InChIKeyKUXFBPNSXNABIM-UHFFFAOYSA-N
XLogP5.26
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.31
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dichloro-1-decyl-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium
CID 86719663
4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide
CID 86719652
1H-naphthalene-2,2-diol
CID 22565012
1-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide
CID 86719632
2-ethyl-1H-naphthalene-2-carboxylic acid
CID 152740834
2-amino-1H-naphthalene-2-thiol
CID 150575207
1-butyl-2-chloropyridin-1-ium
CID 139697433
4,5-dichloro-1-decyl-3-(2-methylnaphthalen-1-yl)imidazol-1-ium
CID 89158108
1-butyl-2-methylpyridin-1-ium
CID 13240378
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-butyl-1-(4-methylphenyl)imidazo[1,5-a]pyridin-2-ium
CID 86732004
2-tetradecyl-1H-isoquinoline
CID 67229467

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium?
The IUPAC name of 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium (CID 86719651) is 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium.
What is the SMILES notation for 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium?
The canonical SMILES for 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium is CCCC[n+]1cn(C2(CC)C=Cc3ccccc3C2)c(Cl)c1Cl.
What is the InChIKey of 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium?
The InChIKey is KUXFBPNSXNABIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N2/c1-3-5-12-22-14-23(18(21)17(22)20)19(4-2)11-10-15-8-6-7-9-16(15)13-19/h6-11,14H,3-5,12-13H2,1-2H3/q+1.
What are the key properties of 1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium?
1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium has a molecular weight of 350.31 g/mol, XLogP of 5.26, 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-ethyl-1H-naphthalen-2-yl)imidazol-1-ium is sourced from PubChem (CID 86719651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).