4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid

C24H26N6O3 — CID 170187322

IUPAC4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid
SMILESCOc1ccc(N(N)/C=C(\N)c2cccc(/C(N)=C/N(N)c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C24H26N6O3/c1-33-21-11-9-20(10-12-21)30(28)15-23(26)18-4-2-3-17(13-18)22(25)14-29(27)19-7-5-16(6-8-19)24(31)32/h2-15H,25-28H2,1H3,(H,31,32)/b22-14-,23-15-
InChIKeyLVUHWWFHSVYDNN-VMTNTFKOSA-N
MW446.51 g/mol
LogP2.67
Rot. Bonds8

About 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid

4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid (PubChem CID 170187322) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid
PubChem CID170187322
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid
SMILESCOc1ccc(N(N)/C=C(\N)c2cccc(/C(N)=C/N(N)c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C24H26N6O3/c1-33-21-11-9-20(10-12-21)30(28)15-23(26)18-4-2-3-17(13-18)22(25)14-29(27)19-7-5-16(6-8-19)24(31)32/h2-15H,25-28H2,1H3,(H,31,32)/b22-14-,23-15-
InChIKeyLVUHWWFHSVYDNN-VMTNTFKOSA-N
XLogP2.67
TPSA157.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid
CID 170187308
3-[(Z)-1-amino-2-[N-amino-4-[4-methoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]ethenyl]benzoic acid
CID 155443688
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
4-methoxybenzoic acid;pyridine
CID 174860408
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid?
The IUPAC name of 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid (CID 170187322) is 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid.
What is the SMILES notation for 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid?
The canonical SMILES for 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid is COc1ccc(N(N)/C=C(\N)c2cccc(/C(N)=C/N(N)c3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid?
The InChIKey is LVUHWWFHSVYDNN-VMTNTFKOSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-33-21-11-9-20(10-12-21)30(28)15-23(26)18-4-2-3-17(13-18)22(25)14-29(27)19-7-5-16(6-8-19)24(31)32/h2-15H,25-28H2,1H3,(H,31,32)/b22-14-,23-15-.
What are the key properties of 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid?
4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid has a molecular weight of 446.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-methoxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid is sourced from PubChem (CID 170187322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).