6-(4-bromophenoxy)hexyl-butylazanium

C16H27BrNO+ — CID 2249695

IUPAC6-(4-bromophenoxy)hexyl-butylazanium
SMILESCCCC[NH2+]CCCCCCOc1ccc(Br)cc1
InChIInChI=1S/C16H26BrNO/c1-2-3-12-18-13-6-4-5-7-14-19-16-10-8-15(17)9-11-16/h8-11,18H,2-7,12-14H2,1H3/p+1
InChIKeyOARXEBFLILLFNO-UHFFFAOYSA-O
MW329.30 g/mol
LogP3.75
Rot. Bonds11

About 6-(4-bromophenoxy)hexyl-butylazanium

6-(4-bromophenoxy)hexyl-butylazanium (PubChem CID 2249695) has the molecular formula C16H27BrNO+ and a molecular weight of 329.30 g/mol. Its IUPAC name is 6-(4-bromophenoxy)hexyl-butylazanium.

Molecular Properties

Compound Name6-(4-bromophenoxy)hexyl-butylazanium
PubChem CID2249695
Molecular FormulaC16H27BrNO+
Molecular Weight329.30 g/mol
Exact Mass328.13
IUPAC Name6-(4-bromophenoxy)hexyl-butylazanium
SMILESCCCC[NH2+]CCCCCCOc1ccc(Br)cc1
InChIInChI=1S/C16H26BrNO/c1-2-3-12-18-13-6-4-5-7-14-19-16-10-8-15(17)9-11-16/h8-11,18H,2-7,12-14H2,1H3/p+1
InChIKeyOARXEBFLILLFNO-UHFFFAOYSA-O
XLogP3.75
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl-[6-(4-methylphenoxy)hexyl]azanium
CID 2248796
butyl-[5-(4-tert-butylphenoxy)pentyl]azanium
CID 2248472
4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium
CID 2250535
butyl-[4-(4-fluorophenoxy)butyl]azanium
CID 2249066
butyl-[[4-[10-[4-[(butylazaniumyl)methyl]phenoxy]decoxy]phenyl]methyl]azanium
CID 102584674
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
1,4-dipentoxybenzene
CID 18314717
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-bromo-4-[1-(4-octoxyphenyl)-2,2-diphenylethenyl]benzene
CID 134249125

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)hexyl-butylazanium?
The IUPAC name of 6-(4-bromophenoxy)hexyl-butylazanium (CID 2249695) is 6-(4-bromophenoxy)hexyl-butylazanium.
What is the SMILES notation for 6-(4-bromophenoxy)hexyl-butylazanium?
The canonical SMILES for 6-(4-bromophenoxy)hexyl-butylazanium is CCCC[NH2+]CCCCCCOc1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenoxy)hexyl-butylazanium?
The InChIKey is OARXEBFLILLFNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26BrNO/c1-2-3-12-18-13-6-4-5-7-14-19-16-10-8-15(17)9-11-16/h8-11,18H,2-7,12-14H2,1H3/p+1.
What are the key properties of 6-(4-bromophenoxy)hexyl-butylazanium?
6-(4-bromophenoxy)hexyl-butylazanium has a molecular weight of 329.30 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)hexyl-butylazanium is sourced from PubChem (CID 2249695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).