(10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide

C33H29BrNPS — CID 127262669

IUPAC(10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide
SMILESCCN1c2ccccc2Sc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21.[Br-]
InChIInChI=1S/C33H29NPS.BrH/c1-2-34-30-20-12-13-21-32(30)36-33-24-26(22-23-31(33)34)25-35(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29;/h3-24H,2,25H2,1H3;1H/q+1;/p-1
InChIKeyLJIKRSLIPNRBQS-UHFFFAOYSA-M
MW582.55 g/mol
LogP4.81
Rot. Bonds6

About (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide

(10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide (PubChem CID 127262669) has the molecular formula C33H29BrNPS and a molecular weight of 582.55 g/mol. Its IUPAC name is (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide
PubChem CID127262669
Molecular FormulaC33H29BrNPS
Molecular Weight582.55 g/mol
Exact Mass581.09
IUPAC Name(10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide
SMILESCCN1c2ccccc2Sc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21.[Br-]
InChIInChI=1S/C33H29NPS.BrH/c1-2-34-30-20-12-13-21-32(30)36-33-24-26(22-23-31(33)34)25-35(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29;/h3-24H,2,25H2,1H3;1H/q+1;/p-1
InChIKeyLJIKRSLIPNRBQS-UHFFFAOYSA-M
XLogP4.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide?
The IUPAC name of (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide (CID 127262669) is (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide is CCN1c2ccccc2Sc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21.[Br-].
What is the InChIKey of (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide?
The InChIKey is LJIKRSLIPNRBQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29NPS.BrH/c1-2-34-30-20-12-13-21-32(30)36-33-24-26(22-23-31(33)34)25-35(27-14-6-3-7-15-27,28-16-8-4-9-17-28)29-18-10-5-11-19-29;/h3-24H,2,25H2,1H3;1H/q+1;/p-1.
What are the key properties of (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide?
(10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide has a molecular weight of 582.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10-ethylphenothiazin-3-yl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 127262669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).