1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride

C19H22Cl3N3OS — CID 43834134

IUPAC1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
SMILESC[NH+]1CC[NH+](CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1.[Cl-].[Cl-]
InChIInChI=1S/C19H20ClN3OS.2ClH/c1-21-8-10-22(11-9-21)13-19(24)23-15-4-2-3-5-17(15)25-18-7-6-14(20)12-16(18)23;;/h2-7,12H,8-11,13H2,1H3;2*1H
InChIKeyRNQXTHMSALCHQM-UHFFFAOYSA-N
MW446.83 g/mol
LogP-5.11
Rot. Bonds2

About 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride

1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride (PubChem CID 43834134) has the molecular formula C19H22Cl3N3OS and a molecular weight of 446.83 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
PubChem CID43834134
Molecular FormulaC19H22Cl3N3OS
Molecular Weight446.83 g/mol
Exact Mass445.05
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
SMILESC[NH+]1CC[NH+](CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1.[Cl-].[Cl-]
InChIInChI=1S/C19H20ClN3OS.2ClH/c1-21-8-10-22(11-9-21)13-19(24)23-15-4-2-3-5-17(15)25-18-7-6-14(20)12-16(18)23;;/h2-7,12H,8-11,13H2,1H3;2*1H
InChIKeyRNQXTHMSALCHQM-UHFFFAOYSA-N
XLogP-5.11
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 5-5.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557064
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
CID 6955810
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
CID 44658220
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone;hydrochloride
CID 2861917
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
1-(2-chlorophenothiazin-10-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 54337450
2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
CID 86728072
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772493

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride (CID 43834134) is 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride is C[NH+]1CC[NH+](CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride?
The InChIKey is RNQXTHMSALCHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS.2ClH/c1-21-8-10-22(11-9-21)13-19(24)23-15-4-2-3-5-17(15)25-18-7-6-14(20)12-16(18)23;;/h2-7,12H,8-11,13H2,1H3;2*1H.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride?
1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride has a molecular weight of 446.83 g/mol, XLogP of -5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride is sourced from PubChem (CID 43834134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).