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

C19H18Br2N3O2+ — CID 135536937

IUPAC[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium
SMILES[H]/N=C1\C=C(Br)C(=O)c2cc(Nc3cccc([N+](C)(C)C)c3)c(Br)c(O)c21
InChIInChI=1S/C19H17Br2N3O2/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)/p+1
InChIKeyXOYZTBVFCAEHHU-UHFFFAOYSA-O
MW480.18 g/mol
LogP4.94
Rot. Bonds3

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

[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium (PubChem CID 135536937) has the molecular formula C19H18Br2N3O2+ and a molecular weight of 480.18 g/mol. Its IUPAC name is [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium
PubChem CID135536937
Molecular FormulaC19H18Br2N3O2+
Molecular Weight480.18 g/mol
Exact Mass477.98
IUPAC Name[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium
SMILES[H]/N=C1\C=C(Br)C(=O)c2cc(Nc3cccc([N+](C)(C)C)c3)c(Br)c(O)c21
InChIInChI=1S/C19H17Br2N3O2/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)/p+1
InChIKeyXOYZTBVFCAEHHU-UHFFFAOYSA-O
XLogP4.94
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.18
LogP ≤ 54.94
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'}

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Related Compounds

Basic Blue 99
CID 93377
3-[(4-Amino-6-bromo-1-hydroxy-8-imino-5-oxo-5,8-dihydronaphthalen-2-yl)amino]-N,N,N-trimethylanilinium
CID 93378
[3-[(4,8-Diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride
CID 136017731
[3-[(3,7-Dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride
CID 135536936
[3-[(5-Amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium
CID 135626039
4,8-Diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one
CID 135984924
[3-[(5-Amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-dimethylazanium chloride
CID 136017729
[3-[(5-Amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-methylidene-propylazanium
CID 136156351
[3-[(5-Amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-trimethylazanium
CID 136395803
[3-[(8-Amino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium
CID 136900306
[3-[(7,8-Diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride
CID 141152487
8-Amino-2,6-dibromo-4-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one
CID 136017730

Frequently Asked Questions

What is the IUPAC name of [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium?
The IUPAC name of [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium (CID 135536937) is [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium.
What is the SMILES notation for [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium?
The canonical SMILES for [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium is [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?
The InChIKey is XOYZTBVFCAEHHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17Br2N3O2/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)/p+1.
What are the key properties of [3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium?
[3-[(3,7-dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium has a molecular weight of 480.18 g/mol, XLogP of 4.94, 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 is sourced from PubChem (CID 135536937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).