[3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium

C19H19BrN3O2+ — CID 136900306

IUPAC[3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1cccc(/N=C2\C=Cc3c(O)c(Br)cc(N)c3C2=O)c1
InChIInChI=1S/C19H18BrN3O2/c1-23(2,3)12-6-4-5-11(9-12)22-16-8-7-13-17(19(16)25)15(21)10-14(20)18(13)24/h4-10H,1-3H3,(H2-,21,22,24,25)/p+1
InChIKeyBTSHPIVPLFUHQB-UHFFFAOYSA-O
MW401.28 g/mol
LogP3.92
Rot. Bonds2

About [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium

[3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium (PubChem CID 136900306) has the molecular formula C19H19BrN3O2+ and a molecular weight of 401.28 g/mol. Its IUPAC name is [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium
PubChem CID136900306
Molecular FormulaC19H19BrN3O2+
Molecular Weight401.28 g/mol
Exact Mass400.07
IUPAC Name[3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1cccc(/N=C2\C=Cc3c(O)c(Br)cc(N)c3C2=O)c1
InChIInChI=1S/C19H18BrN3O2/c1-23(2,3)12-6-4-5-11(9-12)22-16-8-7-13-17(19(16)25)15(21)10-14(20)18(13)24/h4-10H,1-3H3,(H2-,21,22,24,25)/p+1
InChIKeyBTSHPIVPLFUHQB-UHFFFAOYSA-O
XLogP3.92
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium?
The IUPAC name of [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium (CID 136900306) is [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium.
What is the SMILES notation for [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium?
The canonical SMILES for [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium is C[N+](C)(C)c1cccc(/N=C2\C=Cc3c(O)c(Br)cc(N)c3C2=O)c1.
What is the InChIKey of [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium?
The InChIKey is BTSHPIVPLFUHQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18BrN3O2/c1-23(2,3)12-6-4-5-11(9-12)22-16-8-7-13-17(19(16)25)15(21)10-14(20)18(13)24/h4-10H,1-3H3,(H2-,21,22,24,25)/p+1.
What are the key properties of [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium?
[3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium has a molecular weight of 401.28 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8-amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium is sourced from PubChem (CID 136900306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).