4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride

C19H20BrClN4O2 — CID 170840066

IUPAC4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride
SMILESC[N+](C)(C)c1cccc(/N=C2\C=C(N)c3c([O-])c(Br)cc(N)c3C2=O)c1.Cl
InChIInChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H
InChIKeyRFQSMLBZXQOMKK-UHFFFAOYSA-N
MW451.75 g/mol
LogP2.99
Rot. Bonds2

About 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride

4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride (PubChem CID 170840066) has the molecular formula C19H20BrClN4O2 and a molecular weight of 451.75 g/mol. Its IUPAC name is 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride.

Molecular Properties

Compound Name4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride
PubChem CID170840066
Molecular FormulaC19H20BrClN4O2
Molecular Weight451.75 g/mol
Exact Mass450.05
IUPAC Name4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride
SMILESC[N+](C)(C)c1cccc(/N=C2\C=C(N)c3c([O-])c(Br)cc(N)c3C2=O)c1.Cl
InChIInChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H
InChIKeyRFQSMLBZXQOMKK-UHFFFAOYSA-N
XLogP2.99
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.75
LogP ≤ 52.99
H-Bond Donors ≤ 52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride?
The IUPAC name of 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride (CID 170840066) is 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride.
What is the SMILES notation for 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride?
The canonical SMILES for 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride is C[N+](C)(C)c1cccc(/N=C2\C=C(N)c3c([O-])c(Br)cc(N)c3C2=O)c1.Cl.
What is the InChIKey of 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride?
The InChIKey is RFQSMLBZXQOMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H.
What are the key properties of 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride?
4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride has a molecular weight of 451.75 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride is sourced from PubChem (CID 170840066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).