[4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone

C28H25Cl2N4O2+ — CID 123497305

IUPAC[4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone
SMILESO=C(c1cnccc1Oc1cc(Cl)c(CCC[n+]2ccccc2)cc1Cl)N1CCNc2ccccc21
InChIInChI=1S/C28H25Cl2N4O2/c29-22-18-27(23(30)17-20(22)7-6-15-33-13-4-1-5-14-33)36-26-10-11-31-19-21(26)28(35)34-16-12-32-24-8-2-3-9-25(24)34/h1-5,8-11,13-14,17-19,32H,6-7,12,15-16H2/q+1
InChIKeyRPHYLSGLRGIZOJ-UHFFFAOYSA-N
MW520.44 g/mol
LogP6.17
Rot. Bonds7

About [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone

[4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone (PubChem CID 123497305) has the molecular formula C28H25Cl2N4O2+ and a molecular weight of 520.44 g/mol. Its IUPAC name is [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone
PubChem CID123497305
Molecular FormulaC28H25Cl2N4O2+
Molecular Weight520.44 g/mol
Exact Mass519.13
IUPAC Name[4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone
SMILESO=C(c1cnccc1Oc1cc(Cl)c(CCC[n+]2ccccc2)cc1Cl)N1CCNc2ccccc21
InChIInChI=1S/C28H25Cl2N4O2/c29-22-18-27(23(30)17-20(22)7-6-15-33-13-4-1-5-14-33)36-26-10-11-31-19-21(26)28(35)34-16-12-32-24-8-2-3-9-25(24)34/h1-5,8-11,13-14,17-19,32H,6-7,12,15-16H2/q+1
InChIKeyRPHYLSGLRGIZOJ-UHFFFAOYSA-N
XLogP6.17
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone?
The IUPAC name of [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone (CID 123497305) is [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone.
What is the SMILES notation for [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone?
The canonical SMILES for [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone is O=C(c1cnccc1Oc1cc(Cl)c(CCC[n+]2ccccc2)cc1Cl)N1CCNc2ccccc21.
What is the InChIKey of [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone?
The InChIKey is RPHYLSGLRGIZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N4O2/c29-22-18-27(23(30)17-20(22)7-6-15-33-13-4-1-5-14-33)36-26-10-11-31-19-21(26)28(35)34-16-12-32-24-8-2-3-9-25(24)34/h1-5,8-11,13-14,17-19,32H,6-7,12,15-16H2/q+1.
What are the key properties of [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone?
[4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone has a molecular weight of 520.44 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dichloro-4-(3-pyridin-1-ium-1-ylpropyl)phenoxy]-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone is sourced from PubChem (CID 123497305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).