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

C23H30N2O7S — CID 90213954

IUPAC2,3-dihydroxybutanedioic 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(O)C(O)C(=O)O
InChIInChI=1S/C19H24N2OS.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-11,14H,12-13H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyRAJPHNNTTPBYLE-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.37
Rot. Bonds8

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

2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine (PubChem CID 90213954) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
PubChem CID90213954
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name2,3-dihydroxybutanedioic 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(O)C(O)C(=O)O
InChIInChI=1S/C19H24N2OS.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-11,14H,12-13H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyRAJPHNNTTPBYLE-UHFFFAOYSA-N
XLogP2.37
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine (CID 90213954) is 2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic 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(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
The InChIKey is RAJPHNNTTPBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h5-11,14H,12-13H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine?
2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine has a molecular weight of 478.57 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine is sourced from PubChem (CID 90213954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).