12-bromododecyl-dodecyl-dimethylazanium

C26H55BrN+ — CID 168867166

IUPAC12-bromododecyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCBr
InChIInChI=1S/C26H55BrN/c1-4-5-6-7-8-9-13-16-19-22-25-28(2,3)26-23-20-17-14-11-10-12-15-18-21-24-27/h4-26H2,1-3H3/q+1
InChIKeyJHIBCSHWNZADPB-UHFFFAOYSA-N
MW461.64 g/mol
LogP9.28
Rot. Bonds23

About 12-bromododecyl-dodecyl-dimethylazanium

12-bromododecyl-dodecyl-dimethylazanium (PubChem CID 168867166) has the molecular formula C26H55BrN+ and a molecular weight of 461.64 g/mol. Its IUPAC name is 12-bromododecyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name12-bromododecyl-dodecyl-dimethylazanium
PubChem CID168867166
Molecular FormulaC26H55BrN+
Molecular Weight461.64 g/mol
Exact Mass460.35
IUPAC Name12-bromododecyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCBr
InChIInChI=1S/C26H55BrN/c1-4-5-6-7-8-9-13-16-19-22-25-28(2,3)26-23-20-17-14-11-10-12-15-18-21-24-27/h4-26H2,1-3H3/q+1
InChIKeyJHIBCSHWNZADPB-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-bromohexyl-decyl-dimethylazanium
CID 54254766
4-bromobutyl-dodecyl-dimethylazanium
CID 139952700
4-bromobutyl-dimethyl-nonylazanium
CID 139952423
4-bromobutyl-dimethyl-octylazanium bromide
CID 139952710
3-bromopropyl-dimethyl-tetradecylazanium
CID 14625788
3-bromopropyl-dimethyl-tridecylazanium iodide
CID 139952998
3-bromopropyl-dimethyl-tridecylazanium bromide
CID 139953631
3-bromopropyl-dodecyl-dimethylazanium iodide
CID 139953348
3-bromopropyl-dimethyl-tridecylazanium chloride
CID 139953004
2-bromoethyl-icosyl-dimethylazanium
CID 14625489
2-bromoethyl-dimethyl-tetradecylazanium chloride
CID 139792284
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of 12-bromododecyl-dodecyl-dimethylazanium?
The IUPAC name of 12-bromododecyl-dodecyl-dimethylazanium (CID 168867166) is 12-bromododecyl-dodecyl-dimethylazanium.
What is the SMILES notation for 12-bromododecyl-dodecyl-dimethylazanium?
The canonical SMILES for 12-bromododecyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCBr.
What is the InChIKey of 12-bromododecyl-dodecyl-dimethylazanium?
The InChIKey is JHIBCSHWNZADPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55BrN/c1-4-5-6-7-8-9-13-16-19-22-25-28(2,3)26-23-20-17-14-11-10-12-15-18-21-24-27/h4-26H2,1-3H3/q+1.
What are the key properties of 12-bromododecyl-dodecyl-dimethylazanium?
12-bromododecyl-dodecyl-dimethylazanium has a molecular weight of 461.64 g/mol, XLogP of 9.28, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromododecyl-dodecyl-dimethylazanium is sourced from PubChem (CID 168867166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).