[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium

C20H26N3O4S+ — CID 23104930

IUPAC[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
SMILESOCCN(CCO)c1ccc2nc3ccc(=[N+](CCO)CCO)cc-3sc2c1
InChIInChI=1S/C20H26N3O4S/c24-9-5-22(6-10-25)15-1-3-17-19(13-15)28-20-14-16(2-4-18(20)21-17)23(7-11-26)8-12-27/h1-4,13-14,24-27H,5-12H2/q+1
InChIKeyPVNSZWRCCSUZBQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP-0.05
Rot. Bonds9

About [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium

[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium (PubChem CID 23104930) has the molecular formula C20H26N3O4S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
PubChem CID23104930
Molecular FormulaC20H26N3O4S+
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
SMILESOCCN(CCO)c1ccc2nc3ccc(=[N+](CCO)CCO)cc-3sc2c1
InChIInChI=1S/C20H26N3O4S/c24-9-5-22(6-10-25)15-1-3-17-19(13-15)28-20-14-16(2-4-18(20)21-17)23(7-11-26)8-12-27/h1-4,13-14,24-27H,5-12H2/q+1
InChIKeyPVNSZWRCCSUZBQ-UHFFFAOYSA-N
XLogP-0.05
TPSA100.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium?
The IUPAC name of [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium (CID 23104930) is [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium is OCCN(CCO)c1ccc2nc3ccc(=[N+](CCO)CCO)cc-3sc2c1.
What is the InChIKey of [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium?
The InChIKey is PVNSZWRCCSUZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O4S/c24-9-5-22(6-10-25)15-1-3-17-19(13-15)28-20-14-16(2-4-18(20)21-17)23(7-11-26)8-12-27/h1-4,13-14,24-27H,5-12H2/q+1.
What are the key properties of [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium?
[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium has a molecular weight of 404.51 g/mol, XLogP of -0.05, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 23104930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).