4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one

C18H17BrN4O2 — CID 135984924

IUPAC4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one
SMILESCN(C)c1cccc(/N=C2\C=C(N)c3c(O)c(Br)cc(N)c3C2=O)c1
InChIInChI=1S/C18H17BrN4O2/c1-23(2)10-5-3-4-9(6-10)22-14-8-13(21)15-16(18(14)25)12(20)7-11(19)17(15)24/h3-8,24H,20-21H2,1-2H3/b22-14+
InChIKeyVIKUVQPUUSQGQQ-HYARGMPZSA-N
MW401.26 g/mol
LogP3.07
Rot. Bonds2

About 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one

4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one (PubChem CID 135984924) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one.

Molecular Properties

Compound Name4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one
PubChem CID135984924
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one
SMILESCN(C)c1cccc(/N=C2\C=C(N)c3c(O)c(Br)cc(N)c3C2=O)c1
InChIInChI=1S/C18H17BrN4O2/c1-23(2)10-5-3-4-9(6-10)22-14-8-13(21)15-16(18(14)25)12(20)7-11(19)17(15)24/h3-8,24H,20-21H2,1-2H3/b22-14+
InChIKeyVIKUVQPUUSQGQQ-HYARGMPZSA-N
XLogP3.07
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

Basic Blue 99
CID 93377
4,8-Diamino-2-bromo-5-oxo-6-[3-(trimethylazaniumyl)phenyl]iminonaphthalen-1-olate;hydrochloride
CID 170840066
3-[(4-Amino-6-bromo-1-hydroxy-8-imino-5-oxo-5,8-dihydronaphthalen-2-yl)amino]-N,N,N-trimethylanilinium
CID 93378
4,8-Diamino-2-bromo-1,5-naphthoquinone
CID 3018420
[3-[(4,8-Diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride
CID 136017731
2,6-Dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one
CID 135740230
4,8-Diamino-2-bromo-6-[3-(methylamino)phenyl]imino-5-oxonaphthalen-1-olate
CID 21028602
[3-[(3,7-Dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium chloride
CID 135536936
[3-[(3,7-Dibromo-4-hydroxy-5-imino-8-oxonaphthalen-2-yl)amino]phenyl]-trimethylazanium
CID 135536937
[3-[(5-Amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium
CID 135626039
[2-[(4,8-Diamino-6-bromo-5-hydroxy-1-oxonaphthalen-2-ylidene)amino]phenyl]-trimethylazanium chloride
CID 135811688
4,8-Diamino-6-bromo-5-hydroxy-2-(3-methylphenyl)iminonaphthalen-1-one
CID 136012894

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one?
The IUPAC name of 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one (CID 135984924) is 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one.
What is the SMILES notation for 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one?
The canonical SMILES for 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one is CN(C)c1cccc(/N=C2\C=C(N)c3c(O)c(Br)cc(N)c3C2=O)c1.
What is the InChIKey of 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one?
The InChIKey is VIKUVQPUUSQGQQ-HYARGMPZSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-23(2)10-5-3-4-9(6-10)22-14-8-13(21)15-16(18(14)25)12(20)7-11(19)17(15)24/h3-8,24H,20-21H2,1-2H3/b22-14+.
What are the key properties of 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one?
4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one has a molecular weight of 401.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-6-bromo-2-[3-(dimethylamino)phenyl]imino-5-hydroxynaphthalen-1-one is sourced from PubChem (CID 135984924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).