2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid

C19H22N2O5S — CID 651802

IUPAC2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid
SMILESCOc1ccc2c(c1)Sc1ccccc1N2CCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H20N2OS.C2H2O4/c1-18(2)10-11-19-14-6-4-5-7-16(14)21-17-12-13(20-3)8-9-15(17)19;3-1(4)2(5)6/h4-9,12H,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNVDMCNQFONOULT-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.02
Rot. Bonds4

About 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid

2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid (PubChem CID 651802) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid
PubChem CID651802
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid
SMILESCOc1ccc2c(c1)Sc1ccccc1N2CCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H20N2OS.C2H2O4/c1-18(2)10-11-19-14-6-4-5-7-16(14)21-17-12-13(20-3)8-9-15(17)19;3-1(4)2(5)6/h4-9,12H,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNVDMCNQFONOULT-UHFFFAOYSA-N
XLogP3.02
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid (CID 651802) is 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid is COc1ccc2c(c1)Sc1ccccc1N2CCN(C)C.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is NVDMCNQFONOULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.C2H2O4/c1-18(2)10-11-19-14-6-4-5-7-16(14)21-17-12-13(20-3)8-9-15(17)19;3-1(4)2(5)6/h4-9,12H,10-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid?
2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 390.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenothiazin-10-yl)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 651802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).