4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide

C22H21BrN2O6 — CID 173038596

IUPAC4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide
SMILESBr.O=C(O)CCC(=CC=CNc1ccc(C(=O)O)cc1)/C=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20N2O6.BrH/c25-20(26)12-3-15(14-24-19-10-6-17(7-11-19)22(29)30)2-1-13-23-18-8-4-16(5-9-18)21(27)28;/h1-2,4-11,13-14,23H,3,12H2,(H,25,26)(H,27,28)(H,29,30);1H/b13-1?,15-2?,24-14+;
InChIKeyJXIMHSJDSQIUQX-UFQRPLILSA-N
MW489.32 g/mol
LogP4.78
Rot. Bonds10

About 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide

4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide (PubChem CID 173038596) has the molecular formula C22H21BrN2O6 and a molecular weight of 489.32 g/mol. Its IUPAC name is 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide.

Molecular Properties

Compound Name4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide
PubChem CID173038596
Molecular FormulaC22H21BrN2O6
Molecular Weight489.32 g/mol
Exact Mass488.06
IUPAC Name4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide
SMILESBr.O=C(O)CCC(=CC=CNc1ccc(C(=O)O)cc1)/C=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20N2O6.BrH/c25-20(26)12-3-15(14-24-19-10-6-17(7-11-19)22(29)30)2-1-13-23-18-8-4-16(5-9-18)21(27)28;/h1-2,4-11,13-14,23H,3,12H2,(H,25,26)(H,27,28)(H,29,30);1H/b13-1?,15-2?,24-14+;
InChIKeyJXIMHSJDSQIUQX-UFQRPLILSA-N
XLogP4.78
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide with MolForge

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Related Compounds

4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid
CID 141268597
(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid
CID 87428131
5-anilino-2-(phenyliminomethyl)penta-2,4-dienamide;hydrochloride
CID 139802092
4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
CID 5354683
4-(ethylideneamino)benzoic acid
CID 58717150
4-[[(Z)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoic acid
CID 131874294
4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid
CID 889304
4-[[(Z)-2-(prop-2-enylideneamino)ethenyl]amino]benzoic acid
CID 143301404
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
sodium 4-(hydroxymethylamino)benzoic acid
CID 54612470

Frequently Asked Questions

What is the IUPAC name of 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide?
The IUPAC name of 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide (CID 173038596) is 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide.
What is the SMILES notation for 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide?
The canonical SMILES for 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide is Br.O=C(O)CCC(=CC=CNc1ccc(C(=O)O)cc1)/C=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide?
The InChIKey is JXIMHSJDSQIUQX-UFQRPLILSA-N. The full InChI is InChI=1S/C22H20N2O6.BrH/c25-20(26)12-3-15(14-24-19-10-6-17(7-11-19)22(29)30)2-1-13-23-18-8-4-16(5-9-18)21(27)28;/h1-2,4-11,13-14,23H,3,12H2,(H,25,26)(H,27,28)(H,29,30);1H/b13-1?,15-2?,24-14+;.
What are the key properties of 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide?
4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide has a molecular weight of 489.32 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide is sourced from PubChem (CID 173038596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).