dibutyl(phenothiazin-3-ylidene)azanium perchlorate

C20H25ClN2O4S — CID 10432510

IUPACdibutyl(phenothiazin-3-ylidene)azanium perchlorate
SMILESCCCC[N+](CCCC)=c1ccc2nc3ccccc3sc-2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H25N2S.ClHO4/c1-3-5-13-22(14-6-4-2)16-11-12-18-20(15-16)23-19-10-8-7-9-17(19)21-18;2-1(3,4)5/h7-12,15H,3-6,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXEIQWJVASSRRTK-UHFFFAOYSA-M
MW424.95 g/mol
LogP0.02
Rot. Bonds6

About dibutyl(phenothiazin-3-ylidene)azanium perchlorate

dibutyl(phenothiazin-3-ylidene)azanium perchlorate (PubChem CID 10432510) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is dibutyl(phenothiazin-3-ylidene)azanium perchlorate.

Molecular Properties

Compound Namedibutyl(phenothiazin-3-ylidene)azanium perchlorate
PubChem CID10432510
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Namedibutyl(phenothiazin-3-ylidene)azanium perchlorate
SMILESCCCC[N+](CCCC)=c1ccc2nc3ccccc3sc-2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H25N2S.ClHO4/c1-3-5-13-22(14-6-4-2)16-11-12-18-20(15-16)23-19-10-8-7-9-17(19)21-18;2-1(3,4)5/h7-12,15H,3-6,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXEIQWJVASSRRTK-UHFFFAOYSA-M
XLogP0.02
TPSA108.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
CID 66563440
[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium
CID 11190312
hexane;phenothiazin-3-one
CID 170982113
[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide
CID 46893107
dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium perchlorate
CID 11554773
[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 23104930
phenothiazin-3-ylideneazanium
CID 88897995
2-butylsulfanylphenothiazin-3-one
CID 13240421
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
CID 24782964
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride
CID 171666048
N-phenylphenothiazin-3-imine
CID 11219951

Frequently Asked Questions

What is the IUPAC name of dibutyl(phenothiazin-3-ylidene)azanium perchlorate?
The IUPAC name of dibutyl(phenothiazin-3-ylidene)azanium perchlorate (CID 10432510) is dibutyl(phenothiazin-3-ylidene)azanium perchlorate.
What is the SMILES notation for dibutyl(phenothiazin-3-ylidene)azanium perchlorate?
The canonical SMILES for dibutyl(phenothiazin-3-ylidene)azanium perchlorate is CCCC[N+](CCCC)=c1ccc2nc3ccccc3sc-2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dibutyl(phenothiazin-3-ylidene)azanium perchlorate?
The InChIKey is XEIQWJVASSRRTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N2S.ClHO4/c1-3-5-13-22(14-6-4-2)16-11-12-18-20(15-16)23-19-10-8-7-9-17(19)21-18;2-1(3,4)5/h7-12,15H,3-6,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of dibutyl(phenothiazin-3-ylidene)azanium perchlorate?
dibutyl(phenothiazin-3-ylidene)azanium perchlorate has a molecular weight of 424.95 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(phenothiazin-3-ylidene)azanium perchlorate is sourced from PubChem (CID 10432510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).