[8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium

C20H20ClN4O2+ — CID 143834307

IUPAC[8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium
SMILESC[NH+](C)c1ccc2ccc(O)c(/N=N/c3ccc(NC(=O)CCl)cc3)c2c1
InChIInChI=1S/C20H19ClN4O2/c1-25(2)16-9-3-13-4-10-18(26)20(17(13)11-16)24-23-15-7-5-14(6-8-15)22-19(27)12-21/h3-11,26H,12H2,1-2H3,(H,22,27)/p+1/b24-23+
InChIKeyXIXIKHZIDIZDBE-WCWDXBQESA-O
MW383.86 g/mol
LogP3.91
Rot. Bonds5

About [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium

[8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium (PubChem CID 143834307) has the molecular formula C20H20ClN4O2+ and a molecular weight of 383.86 g/mol. Its IUPAC name is [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium.

Molecular Properties

Compound Name[8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium
PubChem CID143834307
Molecular FormulaC20H20ClN4O2+
Molecular Weight383.86 g/mol
Exact Mass383.13
IUPAC Name[8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium
SMILESC[NH+](C)c1ccc2ccc(O)c(/N=N/c3ccc(NC(=O)CCl)cc3)c2c1
InChIInChI=1S/C20H19ClN4O2/c1-25(2)16-9-3-13-4-10-18(26)20(17(13)11-16)24-23-15-7-5-14(6-8-15)22-19(27)12-21/h3-11,26H,12H2,1-2H3,(H,22,27)/p+1/b24-23+
InChIKeyXIXIKHZIDIZDBE-WCWDXBQESA-O
XLogP3.91
TPSA78.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium?
The IUPAC name of [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium (CID 143834307) is [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium.
What is the SMILES notation for [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium?
The canonical SMILES for [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium is C[NH+](C)c1ccc2ccc(O)c(/N=N/c3ccc(NC(=O)CCl)cc3)c2c1.
What is the InChIKey of [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium?
The InChIKey is XIXIKHZIDIZDBE-WCWDXBQESA-O. The full InChI is InChI=1S/C20H19ClN4O2/c1-25(2)16-9-3-13-4-10-18(26)20(17(13)11-16)24-23-15-7-5-14(6-8-15)22-19(27)12-21/h3-11,26H,12H2,1-2H3,(H,22,27)/p+1/b24-23+.
What are the key properties of [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium?
[8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium has a molecular weight of 383.86 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]-7-hydroxynaphthalen-2-yl]-dimethylazanium is sourced from PubChem (CID 143834307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).