1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine

C17H13BrN4O4-2 — CID 163149932

IUPAC1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
SMILES[O-]N([O-])c1ccc(NN=Cc2cccc3c(Br)cccc23)c(N(O)O)c1
InChIInChI=1S/C17H13BrN4O4/c18-15-6-2-4-13-11(3-1-5-14(13)15)10-19-20-16-8-7-12(21(23)24)9-17(16)22(25)26/h1-10,20,25-26H/q-2
InChIKeyIPJLKRZEXLDBBB-UHFFFAOYSA-N
MW417.22 g/mol
LogP4.44
Rot. Bonds5

About 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine

1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine (PubChem CID 163149932) has the molecular formula C17H13BrN4O4-2 and a molecular weight of 417.22 g/mol. Its IUPAC name is 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
PubChem CID163149932
Molecular FormulaC17H13BrN4O4-2
Molecular Weight417.22 g/mol
Exact Mass416.01
IUPAC Name1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
SMILES[O-]N([O-])c1ccc(NN=Cc2cccc3c(Br)cccc23)c(N(O)O)c1
InChIInChI=1S/C17H13BrN4O4/c18-15-6-2-4-13-11(3-1-5-14(13)15)10-19-20-16-8-7-12(21(23)24)9-17(16)22(25)26/h1-10,20,25-26H/q-2
InChIKeyIPJLKRZEXLDBBB-UHFFFAOYSA-N
XLogP4.44
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine
CID 163138273
2-N,2-N-dihydroxy-1-N-(2-methylprop-2-enylideneamino)-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163172164
1-N-[(2-ethylcyclohexen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163163694
5-bromo-8-[hydroxy(oxido)amino]naphthalene-1-carbaldehyde
CID 163156054
4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163118942
4-[2-[4-[2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethenyl]phenyl]ethenyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163177852
2-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]benzoic acid
CID 45327399
2-bromo-6-[[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenol
CID 4564059
N-[(2-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 5033961
N-[(E)-naphthalen-1-ylmethylideneamino]methanamine
CID 110337745
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4159654
4-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6010511

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine?
The IUPAC name of 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine (CID 163149932) is 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine is [O-]N([O-])c1ccc(NN=Cc2cccc3c(Br)cccc23)c(N(O)O)c1.
What is the InChIKey of 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine?
The InChIKey is IPJLKRZEXLDBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O4/c18-15-6-2-4-13-11(3-1-5-14(13)15)10-19-20-16-8-7-12(21(23)24)9-17(16)22(25)26/h1-10,20,25-26H/q-2.
What are the key properties of 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine?
1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine has a molecular weight of 417.22 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine is sourced from PubChem (CID 163149932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).