[3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium

C18H22ClN2O2S2+ — CID 57107695

IUPAC[3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium
SMILESC[N+](C)(C)CCC(N1c2ccccc2Sc2ccc(Cl)cc21)S(=O)O
InChIInChI=1S/C18H21ClN2O2S2/c1-21(2,3)11-10-18(25(22)23)20-14-6-4-5-7-16(14)24-17-9-8-13(19)12-15(17)20/h4-9,12,18H,10-11H2,1-3H3/p+1
InChIKeyLJEGGGQOWQLQJT-UHFFFAOYSA-O
MW397.97 g/mol
LogP4.59
Rot. Bonds5

About [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium

[3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium (PubChem CID 57107695) has the molecular formula C18H22ClN2O2S2+ and a molecular weight of 397.97 g/mol. Its IUPAC name is [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium
PubChem CID57107695
Molecular FormulaC18H22ClN2O2S2+
Molecular Weight397.97 g/mol
Exact Mass397.08
IUPAC Name[3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium
SMILESC[N+](C)(C)CCC(N1c2ccccc2Sc2ccc(Cl)cc21)S(=O)O
InChIInChI=1S/C18H21ClN2O2S2/c1-21(2,3)11-10-18(25(22)23)20-14-6-4-5-7-16(14)24-17-9-8-13(19)12-15(17)20/h4-9,12,18H,10-11H2,1-3H3/p+1
InChIKeyLJEGGGQOWQLQJT-UHFFFAOYSA-O
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenothiazin-10-yl)-N,N-diethylpropan-1-amine
CID 4082930
[3,7-bis(2-chlorophenothiazin-10-yl)-9-(dimethylazaniumyl)nonyl]-dimethylazanium dibromide
CID 135395392
(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
CID 131667596
10-(benzenesulfonyl)-2-chlorophenothiazine
CID 1380786
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
1-(2-chlorophenothiazin-10-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 54337450
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ylpropan-1-one
CID 1304402
[(2R)-1-(2-chlorophenothiazin-10-yl)-1-oxopropan-2-yl] acetate
CID 9119323
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium?
The IUPAC name of [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium (CID 57107695) is [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium.
What is the SMILES notation for [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium?
The canonical SMILES for [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium is C[N+](C)(C)CCC(N1c2ccccc2Sc2ccc(Cl)cc21)S(=O)O.
What is the InChIKey of [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium?
The InChIKey is LJEGGGQOWQLQJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O2S2/c1-21(2,3)11-10-18(25(22)23)20-14-6-4-5-7-16(14)24-17-9-8-13(19)12-15(17)20/h4-9,12,18H,10-11H2,1-3H3/p+1.
What are the key properties of [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium?
[3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium has a molecular weight of 397.97 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenothiazin-10-yl)-3-sulfinopropyl]-trimethylazanium is sourced from PubChem (CID 57107695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).