1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide

C22H19BrN2O2 — CID 21204392

IUPAC1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide
SMILESCOc1ccc(C(=O)C(C)[n+]2cccc3ccc4cccnc4c32)cc1.[Br-]
InChIInChI=1S/C22H19N2O2.BrH/c1-15(22(25)18-9-11-19(26-2)12-10-18)24-14-4-6-17-8-7-16-5-3-13-23-20(16)21(17)24;/h3-15H,1-2H3;1H/q+1;/p-1
InChIKeyNTEVGKXHEOMCMI-UHFFFAOYSA-M
MW423.31 g/mol
LogP1.13
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide

1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide (PubChem CID 21204392) has the molecular formula C22H19BrN2O2 and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide
PubChem CID21204392
Molecular FormulaC22H19BrN2O2
Molecular Weight423.31 g/mol
Exact Mass422.06
IUPAC Name1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide
SMILESCOc1ccc(C(=O)C(C)[n+]2cccc3ccc4cccnc4c32)cc1.[Br-]
InChIInChI=1S/C22H19N2O2.BrH/c1-15(22(25)18-9-11-19(26-2)12-10-18)24-14-4-6-17-8-7-16-5-3-13-23-20(16)21(17)24;/h3-15H,1-2H3;1H/q+1;/p-1
InChIKeyNTEVGKXHEOMCMI-UHFFFAOYSA-M
XLogP1.13
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Quinoline derivative 3
CID 89554768
(2-Methoxyphenyl)[1-(5-quinoxalinylmethyl)-3-piperidinyl]methanone
CID 16189897
2-[2-(4-Methoxy-phenyl)-2-oxo-ethyl]-1-methyl-isoquinolinium
CID 16681820
2-(3-methoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 1012146
4-methoxy-N-(1,10-phenanthrolin-2-yl)benzamide
CID 14896600
N-[(S)-(4-methoxyphenyl)-[3-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-7-carboxamide
CID 71144099
[3-(2-Methoxyquinolin-6-yl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300464
4-propan-2-yloxy-N-quinolin-8-ylbenzamide
CID 836753
Asic-IN-1
CID 2728466
4-methoxy-N-(3-quinoxalin-2-ylphenyl)benzamide
CID 1217750
1-[2-(4-Ethylphenyl)-2-oxoethyl]-6-methoxyquinolinium bromide
CID 2826951
1-(4-Methoxyphenyl)-2-(6-methyl-1-propylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)ethanone
CID 3122374

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide (CID 21204392) is 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide is COc1ccc(C(=O)C(C)[n+]2cccc3ccc4cccnc4c32)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide?
The InChIKey is NTEVGKXHEOMCMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N2O2.BrH/c1-15(22(25)18-9-11-19(26-2)12-10-18)24-14-4-6-17-8-7-16-5-3-13-23-20(16)21(17)24;/h3-15H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide?
1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide has a molecular weight of 423.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one bromide is sourced from PubChem (CID 21204392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).