(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine

C22H28N2O6S — CID 162642813

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.[2H]C([2H])([2H])N(CC(C)CN1c2ccccc2Sc2ccccc21)C([2H])([2H])[2H]
InChIInChI=1S/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1/i2D3,3D3;
InChIKeyZEEPCWVFSHMOPI-DDFMCFHUSA-N
MW454.58 g/mol
LogP2.36
Rot. Bonds9

About (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine

(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine (PubChem CID 162642813) has the molecular formula C22H28N2O6S and a molecular weight of 454.58 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
PubChem CID162642813
Molecular FormulaC22H28N2O6S
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.[2H]C([2H])([2H])N(CC(C)CN1c2ccccc2Sc2ccccc21)C([2H])([2H])[2H]
InChIInChI=1S/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1/i2D3,3D3;
InChIKeyZEEPCWVFSHMOPI-DDFMCFHUSA-N
XLogP2.36
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206
2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 90213954
(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
CID 23276631
but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 53395205
(Z)-but-2-enedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
CID 6420056
N-methyl-1-phenothiazin-10-yl-N-(trideuteriomethyl)propan-2-amine
CID 46219426
1-N,1-N,2-N,2-N-tetramethyl-3-phenothiazin-10-ylpropane-1,2-diamine
CID 19392
2-methylidene-4-phenothiazin-10-yl-3-(phenothiazin-10-ylmethyl)butanoic acid
CID 174190428
3-methyl-1-phenothiazin-10-ylbutan-2-one
CID 79395572
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]ethanone;N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 159357848
10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine
CID 100978337

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine (CID 162642813) is (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine is O=C(O)[C@H](O)[C@@H](O)C(=O)O.[2H]C([2H])([2H])N(CC(C)CN1c2ccccc2Sc2ccccc21)C([2H])([2H])[2H].
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine?
The InChIKey is ZEEPCWVFSHMOPI-DDFMCFHUSA-N. The full InChI is InChI=1S/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1/i2D3,3D3;.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine?
(2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine has a molecular weight of 454.58 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 162642813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).