[7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium

C28H42N3O4S+ — CID 88965883

IUPAC[7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium
SMILESCCc1cc(=[N+](CCOC)CCOC)cc2sc3cc(N(CCOC)CCOC)cc(CC)c3nc1-2
InChIInChI=1S/C28H42N3O4S/c1-7-21-17-23(30(9-13-32-3)10-14-33-4)19-25-27(21)29-28-22(8-2)18-24(20-26(28)36-25)31(11-15-34-5)12-16-35-6/h17-20H,7-16H2,1-6H3/q+1
InChIKeyIBSYKTNQDRVNGJ-UHFFFAOYSA-N
MW516.73 g/mol
LogP3.69
Rot. Bonds15

About [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium

[7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium (PubChem CID 88965883) has the molecular formula C28H42N3O4S+ and a molecular weight of 516.73 g/mol. Its IUPAC name is [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium.

Molecular Properties

Compound Name[7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium
PubChem CID88965883
Molecular FormulaC28H42N3O4S+
Molecular Weight516.73 g/mol
Exact Mass516.29
IUPAC Name[7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium
SMILESCCc1cc(=[N+](CCOC)CCOC)cc2sc3cc(N(CCOC)CCOC)cc(CC)c3nc1-2
InChIInChI=1S/C28H42N3O4S/c1-7-21-17-23(30(9-13-32-3)10-14-33-4)19-25-27(21)29-28-22(8-2)18-24(20-26(28)36-25)31(11-15-34-5)12-16-35-6/h17-20H,7-16H2,1-6H3/q+1
InChIKeyIBSYKTNQDRVNGJ-UHFFFAOYSA-N
XLogP3.69
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.73
LogP ≤ 53.69
H-Bond Donors ≤ 50
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-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium?
The IUPAC name of [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium (CID 88965883) is [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium.
What is the SMILES notation for [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium?
The canonical SMILES for [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium is CCc1cc(=[N+](CCOC)CCOC)cc2sc3cc(N(CCOC)CCOC)cc(CC)c3nc1-2.
What is the InChIKey of [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium?
The InChIKey is IBSYKTNQDRVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N3O4S/c1-7-21-17-23(30(9-13-32-3)10-14-33-4)19-25-27(21)29-28-22(8-2)18-24(20-26(28)36-25)31(11-15-34-5)12-16-35-6/h17-20H,7-16H2,1-6H3/q+1.
What are the key properties of [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium?
[7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium has a molecular weight of 516.73 g/mol, XLogP of 3.69, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium is sourced from PubChem (CID 88965883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).