5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid

C20H25N5O4 — CID 89059061

IUPAC5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCC(CN)N(c1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1)C(C)CN
InChIInChI=1S/C20H25N5O4/c1-12(10-21)25(13(2)11-22)18-5-3-16(4-6-18)23-24-17-8-14(19(26)27)7-15(9-17)20(28)29/h3-9,12-13H,10-11,21-22H2,1-2H3,(H,26,27)(H,28,29)/b24-23+
InChIKeyJNEZKXGYWBWNBW-WCWDXBQESA-N
MW399.45 g/mol
LogP3.00
Rot. Bonds9

About 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 89059061) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID89059061
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCC(CN)N(c1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1)C(C)CN
InChIInChI=1S/C20H25N5O4/c1-12(10-21)25(13(2)11-22)18-5-3-16(4-6-18)23-24-17-8-14(19(26)27)7-15(9-17)20(28)29/h3-9,12-13H,10-11,21-22H2,1-2H3,(H,26,27)(H,28,29)/b24-23+
InChIKeyJNEZKXGYWBWNBW-WCWDXBQESA-N
XLogP3.00
TPSA154.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 89059061) is 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is CC(CN)N(c1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)cc1)C(C)CN.
What is the InChIKey of 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is JNEZKXGYWBWNBW-WCWDXBQESA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12(10-21)25(13(2)11-22)18-5-3-16(4-6-18)23-24-17-8-14(19(26)27)7-15(9-17)20(28)29/h3-9,12-13H,10-11,21-22H2,1-2H3,(H,26,27)(H,28,29)/b24-23+.
What are the key properties of 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[bis(1-aminopropan-2-yl)amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89059061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).