1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide

C28H37BrN2 — CID 56658000

IUPAC1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide
SMILESCCCCCCCCCCCC[n+]1ccn(C2c3ccccc3-c3ccccc32)c1.[Br-]
InChIInChI=1S/C28H37N2.BrH/c1-2-3-4-5-6-7-8-9-10-15-20-29-21-22-30(23-29)28-26-18-13-11-16-24(26)25-17-12-14-19-27(25)28;/h11-14,16-19,21-23,28H,2-10,15,20H2,1H3;1H/q+1;/p-1
InChIKeyGNIKNOAPGXNRNF-UHFFFAOYSA-M
MW481.52 g/mol
LogP4.32
Rot. Bonds12

About 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide

1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide (PubChem CID 56658000) has the molecular formula C28H37BrN2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide.

Molecular Properties

Compound Name1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide
PubChem CID56658000
Molecular FormulaC28H37BrN2
Molecular Weight481.52 g/mol
Exact Mass480.21
IUPAC Name1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide
SMILESCCCCCCCCCCCC[n+]1ccn(C2c3ccccc3-c3ccccc32)c1.[Br-]
InChIInChI=1S/C28H37N2.BrH/c1-2-3-4-5-6-7-8-9-10-15-20-29-21-22-30(23-29)28-26-18-13-11-16-24(26)25-17-12-14-19-27(25)28;/h11-14,16-19,21-23,28H,2-10,15,20H2,1H3;1H/q+1;/p-1
InChIKeyGNIKNOAPGXNRNF-UHFFFAOYSA-M
XLogP4.32
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide?
The IUPAC name of 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide (CID 56658000) is 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide.
What is the SMILES notation for 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide?
The canonical SMILES for 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide is CCCCCCCCCCCC[n+]1ccn(C2c3ccccc3-c3ccccc32)c1.[Br-].
What is the InChIKey of 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide?
The InChIKey is GNIKNOAPGXNRNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H37N2.BrH/c1-2-3-4-5-6-7-8-9-10-15-20-29-21-22-30(23-29)28-26-18-13-11-16-24(26)25-17-12-14-19-27(25)28;/h11-14,16-19,21-23,28H,2-10,15,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide?
1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide has a molecular weight of 481.52 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide is sourced from PubChem (CID 56658000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).