[7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide

C25H36BrN3O4S — CID 86674119

IUPAC[7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide
SMILESCOCCN(CCOC)c1cc(C)c2nc3ccc(=[N+](CCOC)CCOC)cc-3sc2c1.[Br-]
InChIInChI=1S/C25H36N3O4S.BrH/c1-19-16-21(28(10-14-31-4)11-15-32-5)18-24-25(19)26-22-7-6-20(17-23(22)33-24)27(8-12-29-2)9-13-30-3;/h6-7,16-18H,8-15H2,1-5H3;1H/q+1;/p-1
InChIKeyGNXFKHBVFVIBMO-UHFFFAOYSA-M
MW554.55 g/mol
LogP-0.12
Rot. Bonds13

About [7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide

[7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide (PubChem CID 86674119) has the molecular formula C25H36BrN3O4S and a molecular weight of 554.55 g/mol. Its IUPAC name is [7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide.

Molecular Properties

Compound Name[7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide
PubChem CID86674119
Molecular FormulaC25H36BrN3O4S
Molecular Weight554.55 g/mol
Exact Mass553.16
IUPAC Name[7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide
SMILESCOCCN(CCOC)c1cc(C)c2nc3ccc(=[N+](CCOC)CCOC)cc-3sc2c1.[Br-]
InChIInChI=1S/C25H36N3O4S.BrH/c1-19-16-21(28(10-14-31-4)11-15-32-5)18-24-25(19)26-22-7-6-20(17-23(22)33-24)27(8-12-29-2)9-13-30-3;/h6-7,16-18H,8-15H2,1-5H3;1H/q+1;/p-1
InChIKeyGNXFKHBVFVIBMO-UHFFFAOYSA-M
XLogP-0.12
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.55
LogP ≤ 5-0.12
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]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide?
The IUPAC name of [7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide (CID 86674119) is [7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide.
What is the SMILES notation for [7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide?
The canonical SMILES for [7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide is COCCN(CCOC)c1cc(C)c2nc3ccc(=[N+](CCOC)CCOC)cc-3sc2c1.[Br-].
What is the InChIKey of [7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide?
The InChIKey is GNXFKHBVFVIBMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36N3O4S.BrH/c1-19-16-21(28(10-14-31-4)11-15-32-5)18-24-25(19)26-22-7-6-20(17-23(22)33-24)27(8-12-29-2)9-13-30-3;/h6-7,16-18H,8-15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide?
[7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide has a molecular weight of 554.55 g/mol, XLogP of -0.12, 13 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]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide is sourced from PubChem (CID 86674119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).