2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid

C26H36BrN3O2 — CID 141481194

IUPAC2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid
SMILESCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(CBr)cc2)c(C(=O)O)c1
InChIInChI=1S/C26H36BrN3O2/c1-2-3-4-5-6-7-8-9-10-11-18-28-23-16-17-25(24(19-23)26(31)32)30-29-22-14-12-21(20-27)13-15-22/h12-17,19,28H,2-11,18,20H2,1H3,(H,31,32)/b30-29+
InChIKeyLJVSTRXUWUWKQN-QVIHXGFCSA-N
MW502.50 g/mol
LogP9.03
Rot. Bonds16

About 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid

2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid (PubChem CID 141481194) has the molecular formula C26H36BrN3O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid.

Molecular Properties

Compound Name2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid
PubChem CID141481194
Molecular FormulaC26H36BrN3O2
Molecular Weight502.50 g/mol
Exact Mass501.20
IUPAC Name2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid
SMILESCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(CBr)cc2)c(C(=O)O)c1
InChIInChI=1S/C26H36BrN3O2/c1-2-3-4-5-6-7-8-9-10-11-18-28-23-16-17-25(24(19-23)26(31)32)30-29-22-14-12-21(20-27)13-15-22/h12-17,19,28H,2-11,18,20H2,1H3,(H,31,32)/b30-29+
InChIKeyLJVSTRXUWUWKQN-QVIHXGFCSA-N
XLogP9.03
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid?
The IUPAC name of 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid (CID 141481194) is 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid.
What is the SMILES notation for 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid?
The canonical SMILES for 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid is CCCCCCCCCCCCNc1ccc(/N=N/c2ccc(CBr)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid?
The InChIKey is LJVSTRXUWUWKQN-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H36BrN3O2/c1-2-3-4-5-6-7-8-9-10-11-18-28-23-16-17-25(24(19-23)26(31)32)30-29-22-14-12-21(20-27)13-15-22/h12-17,19,28H,2-11,18,20H2,1H3,(H,31,32)/b30-29+.
What are the key properties of 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid?
2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid has a molecular weight of 502.50 g/mol, XLogP of 9.03, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)phenyl]diazenyl]-5-(dodecylamino)benzoic acid is sourced from PubChem (CID 141481194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).