[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride

C19H18Br2ClN3O2 — CID 135536936

IUPAC[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride
SMILES[Cl-].[H]/N=C1\C=C(Br)C(=O)c2cc(Nc3cccc([N+](C)(C)C)c3)c(Br)c(O)c21
InChIInChI=1S/C19H17Br2N3O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-8-12-16(19(26)17(15)21)14(22)9-13(20)18(12)25;/h4-9H,1-3H3,(H2-,22,23,26);1H
InChIKeyZMGJTVVOOUJQFK-UHFFFAOYSA-N
MW515.63 g/mol
LogP1.94
Rot. Bonds3

About [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride

[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride (PubChem CID 135536936) has the molecular formula C19H18Br2ClN3O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride
PubChem CID135536936
Molecular FormulaC19H18Br2ClN3O2
Molecular Weight515.63 g/mol
Exact Mass512.95
IUPAC Name[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride
SMILES[Cl-].[H]/N=C1\C=C(Br)C(=O)c2cc(Nc3cccc([N+](C)(C)C)c3)c(Br)c(O)c21
InChIInChI=1S/C19H17Br2N3O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-8-12-16(19(26)17(15)21)14(22)9-13(20)18(12)25;/h4-9H,1-3H3,(H2-,22,23,26);1H
InChIKeyZMGJTVVOOUJQFK-UHFFFAOYSA-N
XLogP1.94
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride?
The IUPAC name of [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride (CID 135536936) is [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride.
What is the SMILES notation for [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride?
The canonical SMILES for [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride is [Cl-].[H]/N=C1\C=C(Br)C(=O)c2cc(Nc3cccc([N+](C)(C)C)c3)c(Br)c(O)c21.
What is the InChIKey of [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride?
The InChIKey is ZMGJTVVOOUJQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br2N3O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-8-12-16(19(26)17(15)21)14(22)9-13(20)18(12)25;/h4-9H,1-3H3,(H2-,22,23,26);1H.
What are the key properties of [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride?
[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride has a molecular weight of 515.63 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride is sourced from PubChem (CID 135536936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).