2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride

C26H24ClN3 — CID 134156018

IUPAC2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride
SMILESCCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C26H24N3.ClH/c1-2-26-28(18-20-11-12-21-7-3-4-9-23(21)17-20)15-16-29(26)19-24-14-13-22-8-5-6-10-25(22)27-24;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyDYTDJSVMJNYBQG-UHFFFAOYSA-M
MW413.95 g/mol
LogP2.14
Rot. Bonds5

About 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride

2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride (PubChem CID 134156018) has the molecular formula C26H24ClN3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride.

Molecular Properties

Compound Name2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride
PubChem CID134156018
Molecular FormulaC26H24ClN3
Molecular Weight413.95 g/mol
Exact Mass413.17
IUPAC Name2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride
SMILESCCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Cl-]
InChIInChI=1S/C26H24N3.ClH/c1-2-26-28(18-20-11-12-21-7-3-4-9-23(21)17-20)15-16-29(26)19-24-14-13-22-8-5-6-10-25(22)27-24;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
InChIKeyDYTDJSVMJNYBQG-UHFFFAOYSA-M
XLogP2.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CR-4056
CID 24898732
Bag-956
CID 24882589
N-(2,6-Dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
CID 44422489
1-methyl-5-(2-naphthyl)-1H-imidazole
CID 11550235
3-Imidazol-1-yl-quinoline
CID 12354256
2,3-Diphenylpyrido[2,3-b]pyrazine
CID 817566
Baquiloprim
CID 9861430
1-({1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-(naphthalen-1-yl)-1H-indole-4-carbonitrile
CID 11408635
1-({1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl}methyl)-4-(naphthalen-1-yl)-1H-pyrrole-3-carbonitrile
CID 23646776
4-[(5-{[5-(naphthalen-1-yl)-1H-indol-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 23646778
N,12-dimethyl-12,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,11(15),13,16-octaen-16-amine
CID 9813880
N-(2-aminoethyl)-12-methyl-12,14,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3,5,7,9,11(15),13,16-octaen-16-amine
CID 9900652

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride?
The IUPAC name of 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride (CID 134156018) is 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride.
What is the SMILES notation for 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride?
The canonical SMILES for 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride is CCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Cl-].
What is the InChIKey of 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride?
The InChIKey is DYTDJSVMJNYBQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24N3.ClH/c1-2-26-28(18-20-11-12-21-7-3-4-9-23(21)17-20)15-16-29(26)19-24-14-13-22-8-5-6-10-25(22)27-24;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride?
2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride has a molecular weight of 413.95 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride is sourced from PubChem (CID 134156018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).