[2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride

C19H20BrClN4O2 — CID 135811688

IUPAC[2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccccc1/N=C1\C=C(N)c2c(O)c(Br)cc(N)c2C1=O.[Cl-]
InChIInChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)15-7-5-4-6-13(15)23-14-9-12(22)16-17(19(14)26)11(21)8-10(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H
InChIKeyLBYOHJRGETZODT-UHFFFAOYSA-N
MW451.75 g/mol
LogP0.21
Rot. Bonds2

About [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride

[2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride (PubChem CID 135811688) has the molecular formula C19H20BrClN4O2 and a molecular weight of 451.75 g/mol. Its IUPAC name is [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride
PubChem CID135811688
Molecular FormulaC19H20BrClN4O2
Molecular Weight451.75 g/mol
Exact Mass450.05
IUPAC Name[2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride
SMILESC[N+](C)(C)c1ccccc1/N=C1\C=C(N)c2c(O)c(Br)cc(N)c2C1=O.[Cl-]
InChIInChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)15-7-5-4-6-13(15)23-14-9-12(22)16-17(19(14)26)11(21)8-10(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H
InChIKeyLBYOHJRGETZODT-UHFFFAOYSA-N
XLogP0.21
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.75
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride?
The IUPAC name of [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride (CID 135811688) is [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride is C[N+](C)(C)c1ccccc1/N=C1\C=C(N)c2c(O)c(Br)cc(N)c2C1=O.[Cl-].
What is the InChIKey of [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride?
The InChIKey is LBYOHJRGETZODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)15-7-5-4-6-13(15)23-14-9-12(22)16-17(19(14)26)11(21)8-10(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H.
What are the key properties of [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride?
[2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride has a molecular weight of 451.75 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,8-diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride is sourced from PubChem (CID 135811688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).