3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide

C22H30BrClN2S — CID 155234289

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
SMILESCC(C)CC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C22H30ClN2S.BrH/c1-17(2)12-15-25(3,4)14-7-13-24-19-8-5-6-9-21(19)26-22-11-10-18(23)16-20(22)24;/h5-6,8-11,16-17H,7,12-15H2,1-4H3;1H/q+1;/p-1
InChIKeyYPGSWSWJRCEZQM-UHFFFAOYSA-M
MW469.92 g/mol
LogP3.46
Rot. Bonds7

About 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide

3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide (PubChem CID 155234289) has the molecular formula C22H30BrClN2S and a molecular weight of 469.92 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
PubChem CID155234289
Molecular FormulaC22H30BrClN2S
Molecular Weight469.92 g/mol
Exact Mass468.10
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
SMILESCC(C)CC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIInChI=1S/C22H30ClN2S.BrH/c1-17(2)12-15-25(3,4)14-7-13-24-19-8-5-6-9-21(19)26-22-11-10-18(23)16-20(22)24;/h5-6,8-11,16-17H,7,12-15H2,1-4H3;1H/q+1;/p-1
InChIKeyYPGSWSWJRCEZQM-UHFFFAOYSA-M
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10345866
2-chloro-10-(4-methylheptyl)phenothiazine
CID 155242935
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
CID 155714523
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-propan-2-ylazanium
CID 155714521
(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
CID 16729202
3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
CID 10696897
(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 16729206
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide
CID 19029743
(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
CID 131667596
1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine
CID 19029744
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide (CID 155234289) is 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide is CC(C)CC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[Br-].
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide?
The InChIKey is YPGSWSWJRCEZQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30ClN2S.BrH/c1-17(2)12-15-25(3,4)14-7-13-24-19-8-5-6-9-21(19)26-22-11-10-18(23)16-20(22)24;/h5-6,8-11,16-17H,7,12-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide?
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide has a molecular weight of 469.92 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide is sourced from PubChem (CID 155234289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).