3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine

C15H12N3O4- — CID 21144817

IUPAC3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine
SMILES[O-]N([O-])c1ccc(-[n+]2ccc3ccccc3c2)c(N(O)O)c1
InChIInChI=1S/C15H12N3O4/c19-17(20)13-5-6-14(15(9-13)18(21)22)16-8-7-11-3-1-2-4-12(11)10-16/h1-10,21-22H/q-1
InChIKeyXDKXVWHAEKXRAZ-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.50
Rot. Bonds3

About 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine

3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine (PubChem CID 21144817) has the molecular formula C15H12N3O4- and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine
PubChem CID21144817
Molecular FormulaC15H12N3O4-
Molecular Weight298.28 g/mol
Exact Mass298.08
IUPAC Name3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine
SMILES[O-]N([O-])c1ccc(-[n+]2ccc3ccccc3c2)c(N(O)O)c1
InChIInChI=1S/C15H12N3O4/c19-17(20)13-5-6-14(15(9-13)18(21)22)16-8-7-11-3-1-2-4-12(11)10-16/h1-10,21-22H/q-1
InChIKeyXDKXVWHAEKXRAZ-UHFFFAOYSA-N
XLogP2.50
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
4-[(1R,2S)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethyl]phenyl]ethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163166263
2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine
CID 163138273
N-methyl-N-oxidonaphthalen-2-amine
CID 163543073
4-bromo-N-(3-isoquinolin-2-ium-2-ylquinoxalin-2-yl)benzenesulfonamide
CID 2320587
naphthalene;sulfuric acid
CID 69493753
N,N-dimethylisoquinolin-2-ium-2-carboxamide perchlorate
CID 14272320
2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 977503
N-(2-hydroxyethyl)-N-phenylnaphthalene-2-sulfonamide
CID 38869062
hexapotassium;tris(N-naphthalen-2-yl-N-sulfonatosulfamate);pentakis(naphthalen-2-yl(sulfo)sulfamic acid)
CID 173428765
2-(3-tert-butyl-5-methylphenyl)isoquinolin-2-ium
CID 170395308

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine (CID 21144817) is 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine is [O-]N([O-])c1ccc(-[n+]2ccc3ccccc3c2)c(N(O)O)c1.
What is the InChIKey of 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine?
The InChIKey is XDKXVWHAEKXRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3O4/c19-17(20)13-5-6-14(15(9-13)18(21)22)16-8-7-11-3-1-2-4-12(11)10-16/h1-10,21-22H/q-1.
What are the key properties of 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine?
3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine has a molecular weight of 298.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine is sourced from PubChem (CID 21144817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).