4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium

C26H21Cl2N2+ — CID 123994343

IUPAC4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium
SMILESClc1c(Cl)[n+](Cc2ccc3ccccc3c2)cn1CCc1cccc2ccccc12
InChIInChI=1S/C26H21Cl2N2/c27-25-26(28)30(17-19-12-13-20-6-1-2-8-23(20)16-19)18-29(25)15-14-22-10-5-9-21-7-3-4-11-24(21)22/h1-13,16,18H,14-15,17H2/q+1
InChIKeyKMNJMPGAFYFRTM-UHFFFAOYSA-N
MW432.37 g/mol
LogP6.68
Rot. Bonds5

About 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium

4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium (PubChem CID 123994343) has the molecular formula C26H21Cl2N2+ and a molecular weight of 432.37 g/mol. Its IUPAC name is 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium.

Molecular Properties

Compound Name4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium
PubChem CID123994343
Molecular FormulaC26H21Cl2N2+
Molecular Weight432.37 g/mol
Exact Mass431.11
IUPAC Name4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium
SMILESClc1c(Cl)[n+](Cc2ccc3ccccc3c2)cn1CCc1cccc2ccccc12
InChIInChI=1S/C26H21Cl2N2/c27-25-26(28)30(17-19-12-13-20-6-1-2-8-23(20)16-19)18-29(25)15-14-22-10-5-9-21-7-3-4-11-24(21)22/h1-13,16,18H,14-15,17H2/q+1
InChIKeyKMNJMPGAFYFRTM-UHFFFAOYSA-N
XLogP6.68
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.68
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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Related Compounds

1-[[3,5-bis[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium
CID 123931838
1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 86719619
1-(2-bromoethyl)naphthalene;4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-1-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-3-(naphthalen-1-ylmethyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-naphthalen-1-ylethyl)imidazol-1-ium;4,5-dichloro-1H-imidazole;4,5-dichloro-1-(2-naphthalen-1-ylethyl)imidazole;1,3,5-tris(bromomethyl)benzene
CID 162267616
4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium
CID 140641890
2-naphthalen-1-ylethanol;2-naphthalen-2-ylethanol
CID 22072995
4,5-dichloro-1-(2-naphthalen-1-ylethyl)imidazole
CID 90161211
1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione
CID 123284956
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100
1-[2-(2-chlorophenyl)ethyl]naphthalene
CID 20686215
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate
CID 138543173

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The IUPAC name of 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium (CID 123994343) is 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium.
What is the SMILES notation for 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The canonical SMILES for 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium is Clc1c(Cl)[n+](Cc2ccc3ccccc3c2)cn1CCc1cccc2ccccc12.
What is the InChIKey of 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
The InChIKey is KMNJMPGAFYFRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N2/c27-25-26(28)30(17-19-12-13-20-6-1-2-8-23(20)16-19)18-29(25)15-14-22-10-5-9-21-7-3-4-11-24(21)22/h1-13,16,18H,14-15,17H2/q+1.
What are the key properties of 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium?
4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium has a molecular weight of 432.37 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium is sourced from PubChem (CID 123994343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).