(4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium

C21H26N3O4+ — CID 176970358

IUPAC(4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium
SMILESC/C=C(\N=C(\c1ccccc1)C(C)CC)[N+](O)(O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25N3O4/c1-4-15(3)20(16-9-7-6-8-10-16)22-19(5-2)24(27,28)23-18-13-11-17(12-14-18)21(25)26/h5-15,23,27-28H,4H2,1-3H3/p+1/b19-5+,22-20+
InChIKeyTWTDSBZQFVSAOY-RDGCLFCUSA-O
MW384.46 g/mol
LogP4.70
Rot. Bonds8

About (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium

(4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium (PubChem CID 176970358) has the molecular formula C21H26N3O4+ and a molecular weight of 384.46 g/mol. Its IUPAC name is (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium.

Molecular Properties

Compound Name(4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium
PubChem CID176970358
Molecular FormulaC21H26N3O4+
Molecular Weight384.46 g/mol
Exact Mass384.19
IUPAC Name(4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium
SMILESC/C=C(\N=C(\c1ccccc1)C(C)CC)[N+](O)(O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25N3O4/c1-4-15(3)20(16-9-7-6-8-10-16)22-19(5-2)24(27,28)23-18-13-11-17(12-14-18)21(25)26/h5-15,23,27-28H,4H2,1-3H3/p+1/b19-5+,22-20+
InChIKeyTWTDSBZQFVSAOY-RDGCLFCUSA-O
XLogP4.70
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43321630
acetaldehyde;benzoic acid
CID 142179743
4-[[4-(butan-2-ylamino)phenyl]diazenyl]benzoic acid
CID 15508802
[(E)-4-methylhex-2-en-3-yl]benzene
CID 12531537
Lithium benzoate, 99%
CID 57451198
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614
ethane;[(E)-4-methylhex-2-en-3-yl]benzene
CID 167452677
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
ethane;4-phenylbenzoic acid;propane
CID 156791718
benzoic acid;methanol
CID 67901482
benzoic acid;ethylbenzene;formic acid
CID 141050688

Frequently Asked Questions

What is the IUPAC name of (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium?
The IUPAC name of (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium (CID 176970358) is (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium.
What is the SMILES notation for (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium?
The canonical SMILES for (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium is C/C=C(\N=C(\c1ccccc1)C(C)CC)[N+](O)(O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium?
The InChIKey is TWTDSBZQFVSAOY-RDGCLFCUSA-O. The full InChI is InChI=1S/C21H25N3O4/c1-4-15(3)20(16-9-7-6-8-10-16)22-19(5-2)24(27,28)23-18-13-11-17(12-14-18)21(25)26/h5-15,23,27-28H,4H2,1-3H3/p+1/b19-5+,22-20+.
What are the key properties of (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium?
(4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium has a molecular weight of 384.46 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium is sourced from PubChem (CID 176970358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).