[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium

C26H38N3O2S+ — CID 11190312

IUPAC[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium
SMILESCCCC[N+](CCCC)=c1ccc2nc3ccc(N(CCOC)CCOC)cc3sc-2c1
InChIInChI=1S/C26H38N3O2S/c1-5-7-13-28(14-8-6-2)21-9-11-23-25(19-21)32-26-20-22(10-12-24(26)27-23)29(15-17-30-3)16-18-31-4/h9-12,19-20H,5-8,13-18H2,1-4H3/q+1
InChIKeyMPEUZKAQAPVPDX-UHFFFAOYSA-N
MW456.68 g/mol
LogP4.87
Rot. Bonds13

About [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium

[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium (PubChem CID 11190312) has the molecular formula C26H38N3O2S+ and a molecular weight of 456.68 g/mol. Its IUPAC name is [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium.

Molecular Properties

Compound Name[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium
PubChem CID11190312
Molecular FormulaC26H38N3O2S+
Molecular Weight456.68 g/mol
Exact Mass456.27
IUPAC Name[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium
SMILESCCCC[N+](CCCC)=c1ccc2nc3ccc(N(CCOC)CCOC)cc3sc-2c1
InChIInChI=1S/C26H38N3O2S/c1-5-7-13-28(14-8-6-2)21-9-11-23-25(19-21)32-26-20-22(10-12-24(26)27-23)29(15-17-30-3)16-18-31-4/h9-12,19-20H,5-8,13-18H2,1-4H3/q+1
InChIKeyMPEUZKAQAPVPDX-UHFFFAOYSA-N
XLogP4.87
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.68
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium?
The IUPAC name of [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium (CID 11190312) is [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium.
What is the SMILES notation for [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium?
The canonical SMILES for [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium is CCCC[N+](CCCC)=c1ccc2nc3ccc(N(CCOC)CCOC)cc3sc-2c1.
What is the InChIKey of [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium?
The InChIKey is MPEUZKAQAPVPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N3O2S/c1-5-7-13-28(14-8-6-2)21-9-11-23-25(19-21)32-26-20-22(10-12-24(26)27-23)29(15-17-30-3)16-18-31-4/h9-12,19-20H,5-8,13-18H2,1-4H3/q+1.
What are the key properties of [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium?
[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium has a molecular weight of 456.68 g/mol, XLogP of 4.87, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium is sourced from PubChem (CID 11190312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).