4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide

C18H18BrNO3 — CID 16682426

IUPAC4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide
SMILESCc1cc(=O)oc2cc(OCCC[n+]3ccccc3)ccc12.[Br-]
InChIInChI=1S/C18H18NO3.BrH/c1-14-12-18(20)22-17-13-15(6-7-16(14)17)21-11-5-10-19-8-3-2-4-9-19;/h2-4,6-9,12-13H,5,10-11H2,1H3;1H/q+1;/p-1
InChIKeyPUFPVLGMXXXHOM-UHFFFAOYSA-M
MW376.25 g/mol
LogP-0.14
Rot. Bonds5

About 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide

4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide (PubChem CID 16682426) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide.

Molecular Properties

Compound Name4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide
PubChem CID16682426
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide
SMILESCc1cc(=O)oc2cc(OCCC[n+]3ccccc3)ccc12.[Br-]
InChIInChI=1S/C18H18NO3.BrH/c1-14-12-18(20)22-17-13-15(6-7-16(14)17)21-11-5-10-19-8-3-2-4-9-19;/h2-4,6-9,12-13H,5,10-11H2,1H3;1H/q+1;/p-1
InChIKeyPUFPVLGMXXXHOM-UHFFFAOYSA-M
XLogP-0.14
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide?
The IUPAC name of 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide (CID 16682426) is 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide.
What is the SMILES notation for 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide?
The canonical SMILES for 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide is Cc1cc(=O)oc2cc(OCCC[n+]3ccccc3)ccc12.[Br-].
What is the InChIKey of 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide?
The InChIKey is PUFPVLGMXXXHOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18NO3.BrH/c1-14-12-18(20)22-17-13-15(6-7-16(14)17)21-11-5-10-19-8-3-2-4-9-19;/h2-4,6-9,12-13H,5,10-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide?
4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide has a molecular weight of 376.25 g/mol, XLogP of -0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(3-pyridin-1-ium-1-ylpropoxy)chromen-2-one bromide is sourced from PubChem (CID 16682426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).