1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide

C25H37BrN2 — CID 121349322

IUPAC1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide
SMILESCCCCCCCCCCCC[NH+]1C=CN(c2cccc3ccccc23)C1.[Br-]
InChIInChI=1S/C25H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-13-19-26-20-21-27(22-26)25-18-14-16-23-15-11-12-17-24(23)25;/h11-12,14-18,20-21H,2-10,13,19,22H2,1H3;1H
InChIKeyKQIAEECQCDRDCP-UHFFFAOYSA-N
MW445.49 g/mol
LogP2.90
Rot. Bonds12

About 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide

1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide (PubChem CID 121349322) has the molecular formula C25H37BrN2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide
PubChem CID121349322
Molecular FormulaC25H37BrN2
Molecular Weight445.49 g/mol
Exact Mass444.21
IUPAC Name1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide
SMILESCCCCCCCCCCCC[NH+]1C=CN(c2cccc3ccccc23)C1.[Br-]
InChIInChI=1S/C25H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-13-19-26-20-21-27(22-26)25-18-14-16-23-15-11-12-17-24(23)25;/h11-12,14-18,20-21H,2-10,13,19,22H2,1H3;1H
InChIKeyKQIAEECQCDRDCP-UHFFFAOYSA-N
XLogP2.90
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-3-propyl-1,2-dihydroimidazol-1-ium bromide
CID 71394755
heptane;phenanthrene
CID 157482146
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
3-methyl-1-pentyl-1,2-dihydroimidazol-1-ium chloride
CID 175222126
2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide
CID 44660920
1-tetradecylnaphthalene
CID 14402128
diethyl-naphthalen-1-yl-octadecylazanium chloride
CID 70522078
1-tetradecylisoquinolin-2-ium bromide
CID 68613784
potassium;hydride;1-octylnaphthalene
CID 173443599
1-[(E)-pentadec-2-enyl]naphthalene
CID 101307523
1-hexyl-2-benzofuran
CID 57181539
N-nonylnaphthalen-1-amine
CID 63488249

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide?
The IUPAC name of 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide (CID 121349322) is 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide is CCCCCCCCCCCC[NH+]1C=CN(c2cccc3ccccc23)C1.[Br-].
What is the InChIKey of 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide?
The InChIKey is KQIAEECQCDRDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-13-19-26-20-21-27(22-26)25-18-14-16-23-15-11-12-17-24(23)25;/h11-12,14-18,20-21H,2-10,13,19,22H2,1H3;1H.
What are the key properties of 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide?
1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide has a molecular weight of 445.49 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-naphthalen-1-yl-1,2-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 121349322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).