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

C27H23Cl2N2+ — CID 90150173

IUPAC4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium
SMILESCCc1ccc2ccccc2c1-n1c[n+](-c2c(CC)ccc3ccccc23)c(Cl)c1Cl
InChIInChI=1S/C27H23Cl2N2/c1-3-18-13-15-20-9-5-7-11-22(20)24(18)30-17-31(27(29)26(30)28)25-19(4-2)14-16-21-10-6-8-12-23(21)25/h5-17H,3-4H2,1-2H3/q+1
InChIKeyGKJANAHZTNKQCN-UHFFFAOYSA-N
MW446.40 g/mol
LogP7.49
Rot. Bonds4

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

4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium (PubChem CID 90150173) has the molecular formula C27H23Cl2N2+ and a molecular weight of 446.40 g/mol. Its IUPAC name is 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium.

Molecular Properties

Compound Name4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium
PubChem CID90150173
Molecular FormulaC27H23Cl2N2+
Molecular Weight446.40 g/mol
Exact Mass445.12
IUPAC Name4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium
SMILESCCc1ccc2ccccc2c1-n1c[n+](-c2c(CC)ccc3ccccc23)c(Cl)c1Cl
InChIInChI=1S/C27H23Cl2N2/c1-3-18-13-15-20-9-5-7-11-22(20)24(18)30-17-31(27(29)26(30)28)25-19(4-2)14-16-21-10-6-8-12-23(21)25/h5-17H,3-4H2,1-2H3/q+1
InChIKeyGKJANAHZTNKQCN-UHFFFAOYSA-N
XLogP7.49
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 57.49
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-butyl-4,5-dichloro-3-(2-ethylnaphthalen-1-yl)imidazol-1-ium bromide
CID 86719632
4,5-dichloro-1-decyl-3-(2-methylnaphthalen-1-yl)imidazol-1-ium
CID 89158108
CID 173411630
CID 173411630
2-ethyl-1-(2-ethylnaphthalen-1-yl)oxynaphthalene
CID 23191166
CID 69106852
CID 69106852
[1-(2-ethylnaphthalen-1-yl)naphthalen-2-yl]methyl-diphenylphosphane
CID 159069423
ethane;2-ethylnaphthalene-1-carbaldehyde
CID 91261169
azane;1-ethylnaphthalene
CID 19048185
1-ethylnaphthalene;pyrene
CID 174849884
sodium;1-ethylnaphthalene;hydride
CID 174300793
aziridine;1,2-diethylnaphthalene
CID 88846211
1-[[1-(2-ethylnaphthalen-1-yl)naphthalen-2-yl]methyl]-3-methylimidazolidine
CID 142084618

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium?
The IUPAC name of 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium (CID 90150173) is 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium.
What is the SMILES notation for 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium?
The canonical SMILES for 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium is CCc1ccc2ccccc2c1-n1c[n+](-c2c(CC)ccc3ccccc23)c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium?
The InChIKey is GKJANAHZTNKQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N2/c1-3-18-13-15-20-9-5-7-11-22(20)24(18)30-17-31(27(29)26(30)28)25-19(4-2)14-16-21-10-6-8-12-23(21)25/h5-17H,3-4H2,1-2H3/q+1.
What are the key properties of 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium?
4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium has a molecular weight of 446.40 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1,3-bis(2-ethylnaphthalen-1-yl)imidazol-1-ium is sourced from PubChem (CID 90150173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).