dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride

C40H34ClN3S — CID 171666048

IUPACdibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride
SMILES[Cl-].c1ccc(CN(Cc2ccccc2)c2ccc3nc4ccc(=[N+](Cc5ccccc5)Cc5ccccc5)cc-4sc3c2)cc1
InChIInChI=1S/C40H34N3S.ClH/c1-5-13-31(14-6-1)27-42(28-32-15-7-2-8-16-32)35-21-23-37-39(25-35)44-40-26-36(22-24-38(40)41-37)43(29-33-17-9-3-10-18-33)30-34-19-11-4-12-20-34;/h1-26H,27-30H2;1H/q+1;/p-1
InChIKeyDJAZMFDFTJLSBA-UHFFFAOYSA-M
MW624.25 g/mol
LogP5.78
Rot. Bonds9

About dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride

dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride (PubChem CID 171666048) has the molecular formula C40H34ClN3S and a molecular weight of 624.25 g/mol. Its IUPAC name is dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride.

Molecular Properties

Compound Namedibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride
PubChem CID171666048
Molecular FormulaC40H34ClN3S
Molecular Weight624.25 g/mol
Exact Mass623.22
IUPAC Namedibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride
SMILES[Cl-].c1ccc(CN(Cc2ccccc2)c2ccc3nc4ccc(=[N+](Cc5ccccc5)Cc5ccccc5)cc-4sc3c2)cc1
InChIInChI=1S/C40H34N3S.ClH/c1-5-13-31(14-6-1)27-42(28-32-15-7-2-8-16-32)35-21-23-37-39(25-35)44-40-26-36(22-24-38(40)41-37)43(29-33-17-9-3-10-18-33)30-34-19-11-4-12-20-34;/h1-26H,27-30H2;1H/q+1;/p-1
InChIKeyDJAZMFDFTJLSBA-UHFFFAOYSA-M
XLogP5.78
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.25
LogP ≤ 55.78
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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Related Compounds

[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
CID 24782964
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 23104930
[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
CID 66563440
[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide
CID 46893107
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696
[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium
CID 11190312
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 171469979
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
dibutyl(phenothiazin-3-ylidene)azanium perchlorate
CID 10432510
1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59859461

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride?
The IUPAC name of dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride (CID 171666048) is dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride.
What is the SMILES notation for dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride?
The canonical SMILES for dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride is [Cl-].c1ccc(CN(Cc2ccccc2)c2ccc3nc4ccc(=[N+](Cc5ccccc5)Cc5ccccc5)cc-4sc3c2)cc1.
What is the InChIKey of dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride?
The InChIKey is DJAZMFDFTJLSBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H34N3S.ClH/c1-5-13-31(14-6-1)27-42(28-32-15-7-2-8-16-32)35-21-23-37-39(25-35)44-40-26-36(22-24-38(40)41-37)43(29-33-17-9-3-10-18-33)30-34-19-11-4-12-20-34;/h1-26H,27-30H2;1H/q+1;/p-1.
What are the key properties of dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride?
dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride has a molecular weight of 624.25 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride is sourced from PubChem (CID 171666048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).