2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate

C19H20N2O2-2 — CID 101473488

IUPAC2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate
SMILESC/C(=N\CCC/N=C(\C)c1ccccc1[O-])c1ccccc1[O-]
InChIInChI=1S/C19H22N2O2/c1-14(16-8-3-5-10-18(16)22)20-12-7-13-21-15(2)17-9-4-6-11-19(17)23/h3-6,8-11,22-23H,7,12-13H2,1-2H3/p-2/b20-14+,21-15+
InChIKeyHUUKUBRQVHNIHD-OZNQKUEASA-L
MW308.38 g/mol
LogP2.54
Rot. Bonds6

About 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate

2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate (PubChem CID 101473488) has the molecular formula C19H20N2O2-2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate.

Molecular Properties

Compound Name2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate
PubChem CID101473488
Molecular FormulaC19H20N2O2-2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate
SMILESC/C(=N\CCC/N=C(\C)c1ccccc1[O-])c1ccccc1[O-]
InChIInChI=1S/C19H22N2O2/c1-14(16-8-3-5-10-18(16)22)20-12-7-13-21-15(2)17-9-4-6-11-19(17)23/h3-6,8-11,22-23H,7,12-13H2,1-2H3/p-2/b20-14+,21-15+
InChIKeyHUUKUBRQVHNIHD-OZNQKUEASA-L
XLogP2.54
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate?
The IUPAC name of 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate (CID 101473488) is 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate.
What is the SMILES notation for 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate?
The canonical SMILES for 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate is C/C(=N\CCC/N=C(\C)c1ccccc1[O-])c1ccccc1[O-].
What is the InChIKey of 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate?
The InChIKey is HUUKUBRQVHNIHD-OZNQKUEASA-L. The full InChI is InChI=1S/C19H22N2O2/c1-14(16-8-3-5-10-18(16)22)20-12-7-13-21-15(2)17-9-4-6-11-19(17)23/h3-6,8-11,22-23H,7,12-13H2,1-2H3/p-2/b20-14+,21-15+.
What are the key properties of 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate?
2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate has a molecular weight of 308.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-methyl-N-[3-[1-(2-oxidophenyl)ethylideneamino]propyl]carbonimidoyl]phenolate is sourced from PubChem (CID 101473488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).