but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine

C23H28N2O5S — CID 53395205

IUPACbut-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
SMILESCOc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIFLZPECPTYCEBR-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.21
Rot. Bonds7

About but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine

but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine (PubChem CID 53395205) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
PubChem CID53395205
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Namebut-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
SMILESCOc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyIFLZPECPTYCEBR-UHFFFAOYSA-N
XLogP4.21
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 6420056
2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 90213954
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 86278646
(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206
1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
CID 23276631
[(2S)-3-(2-methoxyphenothiazin-10-yl)-2-methylpropyl]-dimethylazanium
CID 6919170
(2R)-3-(2-methoxyphenothiazin-10-yl)-N,2-dimethylpropan-1-amine;hydrochloride
CID 57347647
(Z)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 5282318
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol;methane;3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 158795285
(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
CID 129318321
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The IUPAC name of but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine (CID 53395205) is but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine is COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The InChIKey is IFLZPECPTYCEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine has a molecular weight of 444.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine is sourced from PubChem (CID 53395205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).