sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate

C19H22N2NaO6+ — CID 23296754

IUPACsodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)N(C)O)ccc-2c(C(=O)OCC)c1N.[Na+]
InChIInChI=1S/C19H22N2O6.Na/c1-4-26-18(23)15-12-8-6-11(10-14(22)21(3)25)7-9-13(12)16(17(15)20)19(24)27-5-2;/h6-9,25H,4-5,10,20H2,1-3H3;/q;+1
InChIKeyURRJTXFJSIIOLH-UHFFFAOYSA-N
MW397.38 g/mol
LogP-0.88
Rot. Bonds6

About sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate

sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 23296754) has the molecular formula C19H22N2NaO6+ and a molecular weight of 397.38 g/mol. Its IUPAC name is sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namesodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID23296754
Molecular FormulaC19H22N2NaO6+
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Namesodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)N(C)O)ccc-2c(C(=O)OCC)c1N.[Na+]
InChIInChI=1S/C19H22N2O6.Na/c1-4-26-18(23)15-12-8-6-11(10-14(22)21(3)25)7-9-13(12)16(17(15)20)19(24)27-5-2;/h6-9,25H,4-5,10,20H2,1-3H3;/q;+1
InChIKeyURRJTXFJSIIOLH-UHFFFAOYSA-N
XLogP-0.88
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate (CID 23296754) is sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)N(C)O)ccc-2c(C(=O)OCC)c1N.[Na+].
What is the InChIKey of sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is URRJTXFJSIIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6.Na/c1-4-26-18(23)15-12-8-6-11(10-14(22)21(3)25)7-9-13(12)16(17(15)20)19(24)27-5-2;/h6-9,25H,4-5,10,20H2,1-3H3;/q;+1.
What are the key properties of sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 397.38 g/mol, XLogP of -0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 23296754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).