dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate

C23H20K2N4O7S — CID 57354074

IUPACdipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate
SMILESCC=NN(Nc1cc(C(=O)Nc2ccccc2)ccc1OC)c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[K+].[K+]
InChIInChI=1S/C23H22N4O7S.2K/c1-3-24-27(20-11-10-17(35(31,32)33)14-18(20)23(29)30)26-19-13-15(9-12-21(19)34-2)22(28)25-16-7-5-4-6-8-16;;/h3-14,26H,1-2H3,(H,25,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKeyHPYULQKKXADHFW-UHFFFAOYSA-L
MW574.70 g/mol
LogP-3.94
Rot. Bonds9

About dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate

dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate (PubChem CID 57354074) has the molecular formula C23H20K2N4O7S and a molecular weight of 574.70 g/mol. Its IUPAC name is dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate.

Molecular Properties

Compound Namedipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate
PubChem CID57354074
Molecular FormulaC23H20K2N4O7S
Molecular Weight574.70 g/mol
Exact Mass574.03
IUPAC Namedipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate
SMILESCC=NN(Nc1cc(C(=O)Nc2ccccc2)ccc1OC)c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[K+].[K+]
InChIInChI=1S/C23H22N4O7S.2K/c1-3-24-27(20-11-10-17(35(31,32)33)14-18(20)23(29)30)26-19-13-15(9-12-21(19)34-2)22(28)25-16-7-5-4-6-8-16;;/h3-14,26H,1-2H3,(H,25,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKeyHPYULQKKXADHFW-UHFFFAOYSA-L
XLogP-3.94
TPSA163.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 5-3.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate?
The IUPAC name of dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate (CID 57354074) is dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate.
What is the SMILES notation for dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate?
The canonical SMILES for dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate is CC=NN(Nc1cc(C(=O)Nc2ccccc2)ccc1OC)c1ccc(S(=O)(=O)[O-])cc1C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate?
The InChIKey is HPYULQKKXADHFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H22N4O7S.2K/c1-3-24-27(20-11-10-17(35(31,32)33)14-18(20)23(29)30)26-19-13-15(9-12-21(19)34-2)22(28)25-16-7-5-4-6-8-16;;/h3-14,26H,1-2H3,(H,25,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate?
dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate has a molecular weight of 574.70 g/mol, XLogP of -3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[(ethylideneamino)-[2-methoxy-5-(phenylcarbamoyl)anilino]amino]-5-sulfonatobenzoate is sourced from PubChem (CID 57354074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).