3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide

C18H22BrClN2O2S — CID 67713021

IUPAC3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCN1c2ccccc2S(=O)(=O)c2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C18H22ClN2O2S.BrH/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)24(22,23)18-10-9-14(19)13-16(18)20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyWVQYLCVDWRGPNM-UHFFFAOYSA-M
MW445.81 g/mol
LogP0.72
Rot. Bonds4

About 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide

3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide (PubChem CID 67713021) has the molecular formula C18H22BrClN2O2S and a molecular weight of 445.81 g/mol. Its IUPAC name is 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide.

Molecular Properties

Compound Name3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide
PubChem CID67713021
Molecular FormulaC18H22BrClN2O2S
Molecular Weight445.81 g/mol
Exact Mass444.03
IUPAC Name3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCCN1c2ccccc2S(=O)(=O)c2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C18H22ClN2O2S.BrH/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)24(22,23)18-10-9-14(19)13-16(18)20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyWVQYLCVDWRGPNM-UHFFFAOYSA-M
XLogP0.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[2-(5,5-dioxophenothiazin-10-yl)ethyl]-dimethylsilane
CID 59413635
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
1-(2-chloro-5,5-dioxophenothiazin-10-yl)-3-pyrazol-1-ylpropan-1-one
CID 20569685
(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
CID 131667596
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10345866
(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
CID 16729202
3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride
CID 129318740
3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
CID 162641277
3-[3-(2-chlorophenoxy)propyl]-1,1-dioxo-1,3-benzothiazol-2-one
CID 18884390
2-(10-methyl-5,5-dioxophenothiazin-2-yl)-2-oxoacetic acid
CID 151297864
1-bromo-10-ethylphenothiazine 5,5-dioxide
CID 174917931

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide?
The IUPAC name of 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide (CID 67713021) is 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide.
What is the SMILES notation for 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide?
The canonical SMILES for 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide is C[N+](C)(C)CCCN1c2ccccc2S(=O)(=O)c2ccc(Cl)cc21.[Br-].
What is the InChIKey of 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide?
The InChIKey is WVQYLCVDWRGPNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22ClN2O2S.BrH/c1-21(2,3)12-6-11-20-15-7-4-5-8-17(15)24(22,23)18-10-9-14(19)13-16(18)20;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide?
3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide has a molecular weight of 445.81 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide is sourced from PubChem (CID 67713021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).