3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine

C26H36N5S+ — CID 87410242

IUPAC3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine
SMILESCCc1c/c(=[N+]2/CCCNCC2)cc2sc3cc(N4CCCNCC4)cc(CC)c3nc1-2
InChIInChI=1S/C26H36N5S/c1-3-19-15-21(30-11-5-7-27-9-13-30)17-23-25(19)29-26-20(4-2)16-22(18-24(26)32-23)31-12-6-8-28-10-14-31/h15-18,27-28H,3-14H2,1-2H3/q+1
InChIKeyOMDFDLYLLYMNTH-UHFFFAOYSA-N
MW450.68 g/mol
LogP3.09
Rot. Bonds3

About 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine

3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine (PubChem CID 87410242) has the molecular formula C26H36N5S+ and a molecular weight of 450.68 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine
PubChem CID87410242
Molecular FormulaC26H36N5S+
Molecular Weight450.68 g/mol
Exact Mass450.27
IUPAC Name3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine
SMILESCCc1c/c(=[N+]2/CCCNCC2)cc2sc3cc(N4CCCNCC4)cc(CC)c3nc1-2
InChIInChI=1S/C26H36N5S/c1-3-19-15-21(30-11-5-7-27-9-13-30)17-23-25(19)29-26-20(4-2)16-22(18-24(26)32-23)31-12-6-8-28-10-14-31/h15-18,27-28H,3-14H2,1-2H3/q+1
InChIKeyOMDFDLYLLYMNTH-UHFFFAOYSA-N
XLogP3.09
TPSA43.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.68
LogP ≤ 53.09
H-Bond Donors ≤ 52
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 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine?
The IUPAC name of 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine (CID 87410242) is 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine.
What is the SMILES notation for 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine?
The canonical SMILES for 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine is CCc1c/c(=[N+]2/CCCNCC2)cc2sc3cc(N4CCCNCC4)cc(CC)c3nc1-2.
What is the InChIKey of 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine?
The InChIKey is OMDFDLYLLYMNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5S/c1-3-19-15-21(30-11-5-7-27-9-13-30)17-23-25(19)29-26-20(4-2)16-22(18-24(26)32-23)31-12-6-8-28-10-14-31/h15-18,27-28H,3-14H2,1-2H3/q+1.
What are the key properties of 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine?
3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine has a molecular weight of 450.68 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine is sourced from PubChem (CID 87410242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).