[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride

C19H20ClN5O3 — CID 135487619

IUPAC[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccc2ccc(O)c(/N=N/c3ccc(N)cc3[N+](=O)[O-])c2c1.[Cl-]
InChIInChI=1S/C19H19N5O3.ClH/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-16-8-6-13(20)10-17(16)23(26)27;/h4-11H,1-3H3,(H2-,20,21,22,25);1H
InChIKeyWIJOZBDYRBXOOW-UHFFFAOYSA-N
MW401.85 g/mol
LogP1.65
Rot. Bonds4

About [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride

[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride (PubChem CID 135487619) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride.

Molecular Properties

Compound Name[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride
PubChem CID135487619
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccc2ccc(O)c(/N=N/c3ccc(N)cc3[N+](=O)[O-])c2c1.[Cl-]
InChIInChI=1S/C19H19N5O3.ClH/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-16-8-6-13(20)10-17(16)23(26)27;/h4-11H,1-3H3,(H2-,20,21,22,25);1H
InChIKeyWIJOZBDYRBXOOW-UHFFFAOYSA-N
XLogP1.65
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride?
The IUPAC name of [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride (CID 135487619) is [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride.
What is the SMILES notation for [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride?
The canonical SMILES for [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride is C[N+](C)(C)c1ccc2ccc(O)c(/N=N/c3ccc(N)cc3[N+](=O)[O-])c2c1.[Cl-].
What is the InChIKey of [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride?
The InChIKey is WIJOZBDYRBXOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3.ClH/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-16-8-6-13(20)10-17(16)23(26)27;/h4-11H,1-3H3,(H2-,20,21,22,25);1H.
What are the key properties of [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride?
[8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride has a molecular weight of 401.85 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-amino-2-nitrophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium chloride is sourced from PubChem (CID 135487619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).