4-bromobutyl-dimethyl-octylazanium bromide

C14H31Br2N — CID 139952710

IUPAC4-bromobutyl-dimethyl-octylazanium bromide
SMILESCCCCCCCC[N+](C)(C)CCCCBr.[Br-]
InChIInChI=1S/C14H31BrN.BrH/c1-4-5-6-7-8-10-13-16(2,3)14-11-9-12-15;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeySPKARYHTOHVZCL-UHFFFAOYSA-M
MW373.22 g/mol
LogP1.60
Rot. Bonds11

About 4-bromobutyl-dimethyl-octylazanium bromide

4-bromobutyl-dimethyl-octylazanium bromide (PubChem CID 139952710) has the molecular formula C14H31Br2N and a molecular weight of 373.22 g/mol. Its IUPAC name is 4-bromobutyl-dimethyl-octylazanium bromide.

Molecular Properties

Compound Name4-bromobutyl-dimethyl-octylazanium bromide
PubChem CID139952710
Molecular FormulaC14H31Br2N
Molecular Weight373.22 g/mol
Exact Mass371.08
IUPAC Name4-bromobutyl-dimethyl-octylazanium bromide
SMILESCCCCCCCC[N+](C)(C)CCCCBr.[Br-]
InChIInChI=1S/C14H31BrN.BrH/c1-4-5-6-7-8-10-13-16(2,3)14-11-9-12-15;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeySPKARYHTOHVZCL-UHFFFAOYSA-M
XLogP1.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 51.60
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
12-bromododecyl-dodecyl-dimethylazanium
CID 168867166
3-bromopropyl-dimethyl-tridecylazanium bromide
CID 139953631
3-bromopropyl-dimethyl-tetradecylazanium
CID 14625788
3-bromopropyl-dimethyl-tridecylazanium chloride
CID 139953004
3-bromopropyl-dodecyl-dimethylazanium iodide
CID 139953348
3-bromopropyl-dimethyl-tridecylazanium iodide
CID 139952998
2-bromoethyl-icosyl-dimethylazanium
CID 14625489
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl-dimethyl-octylazanium bromide?
The IUPAC name of 4-bromobutyl-dimethyl-octylazanium bromide (CID 139952710) is 4-bromobutyl-dimethyl-octylazanium bromide.
What is the SMILES notation for 4-bromobutyl-dimethyl-octylazanium bromide?
The canonical SMILES for 4-bromobutyl-dimethyl-octylazanium bromide is CCCCCCCC[N+](C)(C)CCCCBr.[Br-].
What is the InChIKey of 4-bromobutyl-dimethyl-octylazanium bromide?
The InChIKey is SPKARYHTOHVZCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31BrN.BrH/c1-4-5-6-7-8-10-13-16(2,3)14-11-9-12-15;/h4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-bromobutyl-dimethyl-octylazanium bromide?
4-bromobutyl-dimethyl-octylazanium bromide has a molecular weight of 373.22 g/mol, XLogP of 1.60, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl-dimethyl-octylazanium bromide is sourced from PubChem (CID 139952710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).