6-bromohexan-2-yl(triethyl)azanium bromide

C12H27Br2N — CID 175213397

IUPAC6-bromohexan-2-yl(triethyl)azanium bromide
SMILESCC[N+](CC)(CC)C(C)CCCCBr.[Br-]
InChIInChI=1S/C12H27BrN.BrH/c1-5-14(6-2,7-3)12(4)10-8-9-11-13;/h12H,5-11H2,1-4H3;1H/q+1;/p-1
InChIKeyDUXGZUIIIMIVGN-UHFFFAOYSA-M
MW345.16 g/mol
LogP0.82
Rot. Bonds8

About 6-bromohexan-2-yl(triethyl)azanium bromide

6-bromohexan-2-yl(triethyl)azanium bromide (PubChem CID 175213397) has the molecular formula C12H27Br2N and a molecular weight of 345.16 g/mol. Its IUPAC name is 6-bromohexan-2-yl(triethyl)azanium bromide.

Molecular Properties

Compound Name6-bromohexan-2-yl(triethyl)azanium bromide
PubChem CID175213397
Molecular FormulaC12H27Br2N
Molecular Weight345.16 g/mol
Exact Mass343.05
IUPAC Name6-bromohexan-2-yl(triethyl)azanium bromide
SMILESCC[N+](CC)(CC)C(C)CCCCBr.[Br-]
InChIInChI=1S/C12H27BrN.BrH/c1-5-14(6-2,7-3)12(4)10-8-9-11-13;/h12H,5-11H2,1-4H3;1H/q+1;/p-1
InChIKeyDUXGZUIIIMIVGN-UHFFFAOYSA-M
XLogP0.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 50.82
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

triethyl(hexadecan-2-yl)azanium
CID 87135879
triethyl(octan-2-yl)azanium
CID 57165770
triethyl(hexan-2-yl)azanium
CID 88691011
dibutyl-ethyl-hexan-2-ylazanium
CID 175384713
1-bromo-11-methyldodecane
CID 15569727
1-bromo-20-methylhenicosane
CID 10982010
1-bromo-10-methyldodecane
CID 15569726
1,7-dibromooctane
CID 14490019
1,6-dibromoheptane
CID 12575830
1-bromo-10-methyltetradecane
CID 170440357
1,6-dibromododecane
CID 18940788
1-bromo-5,7-dimethylundecane
CID 72965609

Frequently Asked Questions

What is the IUPAC name of 6-bromohexan-2-yl(triethyl)azanium bromide?
The IUPAC name of 6-bromohexan-2-yl(triethyl)azanium bromide (CID 175213397) is 6-bromohexan-2-yl(triethyl)azanium bromide.
What is the SMILES notation for 6-bromohexan-2-yl(triethyl)azanium bromide?
The canonical SMILES for 6-bromohexan-2-yl(triethyl)azanium bromide is CC[N+](CC)(CC)C(C)CCCCBr.[Br-].
What is the InChIKey of 6-bromohexan-2-yl(triethyl)azanium bromide?
The InChIKey is DUXGZUIIIMIVGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27BrN.BrH/c1-5-14(6-2,7-3)12(4)10-8-9-11-13;/h12H,5-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 6-bromohexan-2-yl(triethyl)azanium bromide?
6-bromohexan-2-yl(triethyl)azanium bromide has a molecular weight of 345.16 g/mol, XLogP of 0.82, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexan-2-yl(triethyl)azanium bromide is sourced from PubChem (CID 175213397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).