phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide

C24H26BrNO2 — CID 91970451

IUPACphenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide
SMILESO=C(c1ccccc1)c1ccc(OCCCCCC[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C24H26NO2.BrH/c26-24(21-11-5-3-6-12-21)22-13-15-23(16-14-22)27-20-10-2-1-7-17-25-18-8-4-9-19-25;/h3-6,8-9,11-16,18-19H,1-2,7,10,17,20H2;1H/q+1;/p-1
InChIKeyLATAQYXVVVITLW-UHFFFAOYSA-M
MW440.38 g/mol
LogP1.85
Rot. Bonds10

About phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide

phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide (PubChem CID 91970451) has the molecular formula C24H26BrNO2 and a molecular weight of 440.38 g/mol. Its IUPAC name is phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide.

Molecular Properties

Compound Namephenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide
PubChem CID91970451
Molecular FormulaC24H26BrNO2
Molecular Weight440.38 g/mol
Exact Mass439.11
IUPAC Namephenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide
SMILESO=C(c1ccccc1)c1ccc(OCCCCCC[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C24H26NO2.BrH/c26-24(21-11-5-3-6-12-21)22-13-15-23(16-14-22)27-20-10-2-1-7-17-25-18-8-4-9-19-25;/h3-6,8-9,11-16,18-19H,1-2,7,10,17,20H2;1H/q+1;/p-1
InChIKeyLATAQYXVVVITLW-UHFFFAOYSA-M
XLogP1.85
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide?
The IUPAC name of phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide (CID 91970451) is phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide.
What is the SMILES notation for phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide?
The canonical SMILES for phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide is O=C(c1ccccc1)c1ccc(OCCCCCC[n+]2ccccc2)cc1.[Br-].
What is the InChIKey of phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide?
The InChIKey is LATAQYXVVVITLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26NO2.BrH/c26-24(21-11-5-3-6-12-21)22-13-15-23(16-14-22)27-20-10-2-1-7-17-25-18-8-4-9-19-25;/h3-6,8-9,11-16,18-19H,1-2,7,10,17,20H2;1H/q+1;/p-1.
What are the key properties of phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide?
phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide has a molecular weight of 440.38 g/mol, XLogP of 1.85, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(6-pyridin-1-ium-1-ylhexoxy)phenyl]methanone bromide is sourced from PubChem (CID 91970451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).