dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride

C24H34ClN3O — CID 11697346

IUPACdibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride
SMILESCCCC[N+](CCCC)=c1ccc2nc3ccc(N(CC)CC)cc3oc-2c1.[Cl-]
InChIInChI=1S/C24H34N3O.ClH/c1-5-9-15-27(16-10-6-2)20-12-14-22-24(18-20)28-23-17-19(26(7-3)8-4)11-13-21(23)25-22;/h11-14,17-18H,5-10,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyIPFPMQHJOFLDAW-UHFFFAOYSA-M
MW416.01 g/mol
LogP2.16
Rot. Bonds9

About dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride

dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride (PubChem CID 11697346) has the molecular formula C24H34ClN3O and a molecular weight of 416.01 g/mol. Its IUPAC name is dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride.

Molecular Properties

Compound Namedibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride
PubChem CID11697346
Molecular FormulaC24H34ClN3O
Molecular Weight416.01 g/mol
Exact Mass415.24
IUPAC Namedibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride
SMILESCCCC[N+](CCCC)=c1ccc2nc3ccc(N(CC)CC)cc3oc-2c1.[Cl-]
InChIInChI=1S/C24H34N3O.ClH/c1-5-9-15-27(16-10-6-2)20-12-14-22-24(18-20)28-23-17-19(26(7-3)8-4)11-13-21(23)25-22;/h11-14,17-18H,5-10,15-16H2,1-4H3;1H/q+1;/p-1
InChIKeyIPFPMQHJOFLDAW-UHFFFAOYSA-M
XLogP2.16
TPSA32.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride?
The IUPAC name of dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride (CID 11697346) is dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride.
What is the SMILES notation for dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride?
The canonical SMILES for dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride is CCCC[N+](CCCC)=c1ccc2nc3ccc(N(CC)CC)cc3oc-2c1.[Cl-].
What is the InChIKey of dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride?
The InChIKey is IPFPMQHJOFLDAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N3O.ClH/c1-5-9-15-27(16-10-6-2)20-12-14-22-24(18-20)28-23-17-19(26(7-3)8-4)11-13-21(23)25-22;/h11-14,17-18H,5-10,15-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride?
dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride has a molecular weight of 416.01 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium chloride is sourced from PubChem (CID 11697346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).