1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide

C21H28BrClN2S — CID 19029743

IUPAC1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide
SMILESCCCC(CCCN1c2ccccc2Sc2ccc(Cl)cc21)[NH+](C)C.[Br-]
InChIInChI=1S/C21H27ClN2S.BrH/c1-4-8-17(23(2)3)9-7-14-24-18-10-5-6-11-20(18)25-21-13-12-16(22)15-19(21)24;/h5-6,10-13,15,17H,4,7-9,14H2,1-3H3;1H
InChIKeyQOPCJWKDLZPGCG-UHFFFAOYSA-N
MW455.89 g/mol
LogP2.04
Rot. Bonds7

About 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide

1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide (PubChem CID 19029743) has the molecular formula C21H28BrClN2S and a molecular weight of 455.89 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide
PubChem CID19029743
Molecular FormulaC21H28BrClN2S
Molecular Weight455.89 g/mol
Exact Mass454.08
IUPAC Name1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide
SMILESCCCC(CCCN1c2ccccc2Sc2ccc(Cl)cc21)[NH+](C)C.[Br-]
InChIInChI=1S/C21H27ClN2S.BrH/c1-4-8-17(23(2)3)9-7-14-24-18-10-5-6-11-20(18)25-21-13-12-16(22)15-19(21)24;/h5-6,10-13,15,17H,4,7-9,14H2,1-3H3;1H
InChIKeyQOPCJWKDLZPGCG-UHFFFAOYSA-N
XLogP2.04
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-10-(4-methylheptyl)phenothiazine
CID 155242935
1-(2-chlorophenothiazin-10-yl)-N,N-dimethylheptan-4-amine
CID 19029744
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
[3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide
CID 135395392
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126
10-butylphenothiazine;propane
CID 177020956
3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
CID 71314834
2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine
CID 25203624
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide (CID 19029743) is 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide is CCCC(CCCN1c2ccccc2Sc2ccc(Cl)cc21)[NH+](C)C.[Br-].
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide?
The InChIKey is QOPCJWKDLZPGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2S.BrH/c1-4-8-17(23(2)3)9-7-14-24-18-10-5-6-11-20(18)25-21-13-12-16(22)15-19(21)24;/h5-6,10-13,15,17H,4,7-9,14H2,1-3H3;1H.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide?
1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide has a molecular weight of 455.89 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)heptan-4-yl-dimethylazanium bromide is sourced from PubChem (CID 19029743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).