2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one

C27H30N3O2+ — CID 175767195

IUPAC2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one
SMILESCCCC[n+]1ccccc1C=Cc1cc2nc3ccc(N(CC)CC)cc3oc-2cc1=O
InChIInChI=1S/C27H30N3O2/c1-4-7-15-30-16-9-8-10-21(30)12-11-20-17-24-27(19-25(20)31)32-26-18-22(29(5-2)6-3)13-14-23(26)28-24/h8-14,16-19H,4-7,15H2,1-3H3/q+1
InChIKeyXCHVSVFBRDXVAM-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.40
Rot. Bonds8

About 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one

2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one (PubChem CID 175767195) has the molecular formula C27H30N3O2+ and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one.

Molecular Properties

Compound Name2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one
PubChem CID175767195
Molecular FormulaC27H30N3O2+
Molecular Weight428.56 g/mol
Exact Mass428.23
IUPAC Name2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one
SMILESCCCC[n+]1ccccc1C=Cc1cc2nc3ccc(N(CC)CC)cc3oc-2cc1=O
InChIInChI=1S/C27H30N3O2/c1-4-7-15-30-16-9-8-10-21(30)12-11-20-17-24-27(19-25(20)31)32-26-18-22(29(5-2)6-3)13-14-23(26)28-24/h8-14,16-19H,4-7,15H2,1-3H3/q+1
InChIKeyXCHVSVFBRDXVAM-UHFFFAOYSA-N
XLogP5.40
TPSA50.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one?
The IUPAC name of 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one (CID 175767195) is 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one.
What is the SMILES notation for 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one?
The canonical SMILES for 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one is CCCC[n+]1ccccc1C=Cc1cc2nc3ccc(N(CC)CC)cc3oc-2cc1=O.
What is the InChIKey of 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one?
The InChIKey is XCHVSVFBRDXVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N3O2/c1-4-7-15-30-16-9-8-10-21(30)12-11-20-17-24-27(19-25(20)31)32-26-18-22(29(5-2)6-3)13-14-23(26)28-24/h8-14,16-19H,4-7,15H2,1-3H3/q+1.
What are the key properties of 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one?
2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one has a molecular weight of 428.56 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-butylpyridin-1-ium-2-yl)ethenyl]-7-(diethylamino)phenoxazin-3-one is sourced from PubChem (CID 175767195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).