[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate

C21H28ClN3O5 — CID 158420932

IUPAC[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate
SMILESCCC/[N+](CC)=c1/ccc2nc3ccc(N(CC)CC)cc3oc-2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H28N3O.ClHO4/c1-5-13-24(8-4)17-10-12-19-21(15-17)25-20-14-16(23(6-2)7-3)9-11-18(20)22-19;2-1(3,4)5/h9-12,14-15H,5-8,13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHAMFDURPWWPRNW-UHFFFAOYSA-M
MW437.92 g/mol
LogP-0.78
Rot. Bonds6

About [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate

[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate (PubChem CID 158420932) has the molecular formula C21H28ClN3O5 and a molecular weight of 437.92 g/mol. Its IUPAC name is [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate.

Molecular Properties

Compound Name[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate
PubChem CID158420932
Molecular FormulaC21H28ClN3O5
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate
SMILESCCC/[N+](CC)=c1/ccc2nc3ccc(N(CC)CC)cc3oc-2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H28N3O.ClHO4/c1-5-13-24(8-4)17-10-12-19-21(15-17)25-20-14-16(23(6-2)7-3)9-11-18(20)22-19;2-1(3,4)5/h9-12,14-15H,5-8,13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHAMFDURPWWPRNW-UHFFFAOYSA-M
XLogP-0.78
TPSA124.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium perchlorate
CID 11554773
[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 59653482
ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium
CID 58732069
[7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium
CID 87172741
N,N-diethyl-7-phenyliminophenoxazin-3-amine
CID 22950317
chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium
CID 143958527
zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride
CID 56841855
[6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
CID 16524
[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide
CID 46832172
2-amino-7-(diethylamino)phenoxazin-3-one
CID 132509564
2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride
CID 174190320
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate?
The IUPAC name of [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate (CID 158420932) is [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate.
What is the SMILES notation for [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate?
The canonical SMILES for [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate is CCC/[N+](CC)=c1/ccc2nc3ccc(N(CC)CC)cc3oc-2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate?
The InChIKey is HAMFDURPWWPRNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N3O.ClHO4/c1-5-13-24(8-4)17-10-12-19-21(15-17)25-20-14-16(23(6-2)7-3)9-11-18(20)22-19;2-1(3,4)5/h9-12,14-15H,5-8,13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate?
[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate has a molecular weight of 437.92 g/mol, XLogP of -0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate is sourced from PubChem (CID 158420932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).