1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium

C16H24BrClNO+ — CID 2194977

IUPAC1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
SMILESClc1cc(Br)ccc1OCCCC[NH+]1CCCCCC1
InChIInChI=1S/C16H23BrClNO/c17-14-7-8-16(15(18)13-14)20-12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2/p+1
InChIKeyDOTYVWNXLDIRTA-UHFFFAOYSA-O
MW361.73 g/mol
LogP3.72
Rot. Bonds6

About 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium

1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium (PubChem CID 2194977) has the molecular formula C16H24BrClNO+ and a molecular weight of 361.73 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium.

Molecular Properties

Compound Name1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
PubChem CID2194977
Molecular FormulaC16H24BrClNO+
Molecular Weight361.73 g/mol
Exact Mass360.07
IUPAC Name1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
SMILESClc1cc(Br)ccc1OCCCC[NH+]1CCCCCC1
InChIInChI=1S/C16H23BrClNO/c17-14-7-8-16(15(18)13-14)20-12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2/p+1
InChIKeyDOTYVWNXLDIRTA-UHFFFAOYSA-O
XLogP3.72
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.73
LogP ≤ 53.72
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

1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2296986
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
1-[4-(2,3-dichlorophenoxy)butyl]pyrrolidin-1-ium
CID 2262554
1-[3-(2,3-dichlorophenoxy)propyl]piperidin-1-ium
CID 2262285
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine-1,4-diium
CID 2296491
N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine
CID 62485655

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium?
The IUPAC name of 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium (CID 2194977) is 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium.
What is the SMILES notation for 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium?
The canonical SMILES for 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium is Clc1cc(Br)ccc1OCCCC[NH+]1CCCCCC1.
What is the InChIKey of 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium?
The InChIKey is DOTYVWNXLDIRTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23BrClNO/c17-14-7-8-16(15(18)13-14)20-12-6-5-11-19-9-3-1-2-4-10-19/h7-8,13H,1-6,9-12H2/p+1.
What are the key properties of 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium?
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium has a molecular weight of 361.73 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium is sourced from PubChem (CID 2194977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).