4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide

C20H25BrCl2N2 — CID 86719652

IUPAC4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide
SMILESCCCCC[n+]1cn(C2(CC)C=Cc3ccccc3C2)c(Cl)c1Cl.[Br-]
InChIInChI=1S/C20H25Cl2N2.BrH/c1-3-5-8-13-23-15-24(19(22)18(23)21)20(4-2)12-11-16-9-6-7-10-17(16)14-20;/h6-7,9-12,15H,3-5,8,13-14H2,1-2H3;1H/q+1;/p-1
InChIKeyUZCSISHGDXQLEF-UHFFFAOYSA-M
MW444.24 g/mol
LogP2.65
Rot. Bonds6

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

4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide (PubChem CID 86719652) has the molecular formula C20H25BrCl2N2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide.

Molecular Properties

Compound Name4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide
PubChem CID86719652
Molecular FormulaC20H25BrCl2N2
Molecular Weight444.24 g/mol
Exact Mass442.06
IUPAC Name4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide
SMILESCCCCC[n+]1cn(C2(CC)C=Cc3ccccc3C2)c(Cl)c1Cl.[Br-]
InChIInChI=1S/C20H25Cl2N2.BrH/c1-3-5-8-13-23-15-24(19(22)18(23)21)20(4-2)12-11-16-9-6-7-10-17(16)14-20;/h6-7,9-12,15H,3-5,8,13-14H2,1-2H3;1H/q+1;/p-1
InChIKeyUZCSISHGDXQLEF-UHFFFAOYSA-M
XLogP2.65
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-1-decyl-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium
CID 86719663
1-butyl-4,5-dichloro-3-(2-ethyl-1H-naphthalen-2-yl)imidazol-1-ium
CID 86719651
4,5-dichloro-1-decyl-3-(2-methylnaphthalen-1-yl)imidazol-1-ium
CID 89158108
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-hexylimidazo[1,2-a]pyridin-1-ium bromide
CID 174220974
2-tetradecyl-1H-isoquinoline
CID 67229467
7-decan-2-yl-7-methylbenzo[7]annulene
CID 142436722
1-butyl-2-chloropyridin-1-ium
CID 139697433
1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide
CID 139140597
10-dodecyl-3-N,3-N,3-N',3-N'-tetramethyl-4H-acridin-10-ium-3,3-diamine
CID 67699359

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide?
The IUPAC name of 4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide (CID 86719652) is 4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide.
What is the SMILES notation for 4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide?
The canonical SMILES for 4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide is CCCCC[n+]1cn(C2(CC)C=Cc3ccccc3C2)c(Cl)c1Cl.[Br-].
What is the InChIKey of 4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide?
The InChIKey is UZCSISHGDXQLEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25Cl2N2.BrH/c1-3-5-8-13-23-15-24(19(22)18(23)21)20(4-2)12-11-16-9-6-7-10-17(16)14-20;/h6-7,9-12,15H,3-5,8,13-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide?
4,5-dichloro-1-(2-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide has a molecular weight of 444.24 g/mol, XLogP of 2.65, 6 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-ethyl-1H-naphthalen-2-yl)-3-pentylimidazol-3-ium bromide is sourced from PubChem (CID 86719652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).