(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide

C21H23ClN2O5S — CID 131667596

IUPAC(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
SMILESC[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19ClN2OS.C4H4O4/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19;5-3(6)1-2-4(7)8/h3-4,6-9,12H,5,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGYYYKWIEAVRKDQ-BTJKTKAUSA-N
MW450.94 g/mol
LogP4.62
Rot. Bonds6

About (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide

(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide (PubChem CID 131667596) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
PubChem CID131667596
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
SMILESC[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H19ClN2OS.C4H4O4/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19;5-3(6)1-2-4(7)8/h3-4,6-9,12H,5,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGYYYKWIEAVRKDQ-BTJKTKAUSA-N
XLogP4.62
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide with MolForge

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Launch Full Analysis

Related Compounds

bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10345866
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
CID 10343938
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea
CID 57394228
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine
CID 163285346
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
3-(2-chlorophenothiazin-10-yl)-N,N-bis(prop-2-enyl)propan-1-amine
CID 110174342

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide?
The IUPAC name of (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide (CID 131667596) is (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide is C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide?
The InChIKey is GYYYKWIEAVRKDQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H19ClN2OS.C4H4O4/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19;5-3(6)1-2-4(7)8/h3-4,6-9,12H,5,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide?
(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide has a molecular weight of 450.94 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 131667596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).