2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride

C26H32ClN3O6 — CID 173408739

IUPAC2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride
SMILESCCC1(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N(C)C(C)(N(C)Cc2ccccc2)C1C(=O)O.Cl
InChIInChI=1S/C26H31N3O6.ClH/c1-6-26(19-13-10-14-20(15-19)29(34)35)21(23(30)31)17(2)28(5)25(3,22(26)24(32)33)27(4)16-18-11-8-7-9-12-18;/h7-15,22H,6,16H2,1-5H3,(H,30,31)(H,32,33);1H
InChIKeyZPFZICHKMWHEPI-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.52
Rot. Bonds8

About 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride

2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride (PubChem CID 173408739) has the molecular formula C26H32ClN3O6 and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride
PubChem CID173408739
Molecular FormulaC26H32ClN3O6
Molecular Weight518.01 g/mol
Exact Mass517.20
IUPAC Name2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride
SMILESCCC1(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N(C)C(C)(N(C)Cc2ccccc2)C1C(=O)O.Cl
InChIInChI=1S/C26H31N3O6.ClH/c1-6-26(19-13-10-14-20(15-19)29(34)35)21(23(30)31)17(2)28(5)25(3,22(26)24(32)33)27(4)16-18-11-8-7-9-12-18;/h7-15,22H,6,16H2,1-5H3,(H,30,31)(H,32,33);1H
InChIKeyZPFZICHKMWHEPI-UHFFFAOYSA-N
XLogP4.52
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride?
The IUPAC name of 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride (CID 173408739) is 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride?
The canonical SMILES for 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride is CCC1(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N(C)C(C)(N(C)Cc2ccccc2)C1C(=O)O.Cl.
What is the InChIKey of 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride?
The InChIKey is ZPFZICHKMWHEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6.ClH/c1-6-26(19-13-10-14-20(15-19)29(34)35)21(23(30)31)17(2)28(5)25(3,22(26)24(32)33)27(4)16-18-11-8-7-9-12-18;/h7-15,22H,6,16H2,1-5H3,(H,30,31)(H,32,33);1H.
What are the key properties of 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride?
2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride has a molecular weight of 518.01 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 173408739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).