4-bromobutyl-dodecyl-dimethylazanium

C18H39BrN+ — CID 139952700

IUPAC4-bromobutyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCBr
InChIInChI=1S/C18H39BrN/c1-4-5-6-7-8-9-10-11-12-14-17-20(2,3)18-15-13-16-19/h4-18H2,1-3H3/q+1
InChIKeyNDSUPCMSOFVRTJ-UHFFFAOYSA-N
MW349.42 g/mol
LogP6.16
Rot. Bonds15

About 4-bromobutyl-dodecyl-dimethylazanium

4-bromobutyl-dodecyl-dimethylazanium (PubChem CID 139952700) has the molecular formula C18H39BrN+ and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-bromobutyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name4-bromobutyl-dodecyl-dimethylazanium
PubChem CID139952700
Molecular FormulaC18H39BrN+
Molecular Weight349.42 g/mol
Exact Mass348.23
IUPAC Name4-bromobutyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCBr
InChIInChI=1S/C18H39BrN/c1-4-5-6-7-8-9-10-11-12-14-17-20(2,3)18-15-13-16-19/h4-18H2,1-3H3/q+1
InChIKeyNDSUPCMSOFVRTJ-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.42
LogP ≤ 56.16
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-dimethyl-nonylazanium
CID 139952423
12-bromododecyl-dodecyl-dimethylazanium
CID 168867166
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-dimethyl-tridecylazanium chloride
CID 139953004
3-bromopropyl-dodecyl-dimethylazanium iodide
CID 139953348
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 4-bromobutyl-dodecyl-dimethylazanium?
The IUPAC name of 4-bromobutyl-dodecyl-dimethylazanium (CID 139952700) is 4-bromobutyl-dodecyl-dimethylazanium.
What is the SMILES notation for 4-bromobutyl-dodecyl-dimethylazanium?
The canonical SMILES for 4-bromobutyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCCBr.
What is the InChIKey of 4-bromobutyl-dodecyl-dimethylazanium?
The InChIKey is NDSUPCMSOFVRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39BrN/c1-4-5-6-7-8-9-10-11-12-14-17-20(2,3)18-15-13-16-19/h4-18H2,1-3H3/q+1.
What are the key properties of 4-bromobutyl-dodecyl-dimethylazanium?
4-bromobutyl-dodecyl-dimethylazanium has a molecular weight of 349.42 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl-dodecyl-dimethylazanium is sourced from PubChem (CID 139952700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).