4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine

C18H14Br2N2O4-2 — CID 163118942

IUPAC4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
SMILES[O-]N([O-])c1ccc([C@H](Br)[C@H](Br)c2cccc3ccccc23)c(N(O)O)c1
InChIInChI=1S/C18H14Br2N2O4/c19-17(14-7-3-5-11-4-1-2-6-13(11)14)18(20)15-9-8-12(21(23)24)10-16(15)22(25)26/h1-10,17-18,25-26H/q-2/t17-,18+/m1/s1
InChIKeyKCSDOVAIVGUBLZ-MSOLQXFVSA-N
MW482.13 g/mol
LogP5.80
Rot. Bonds5

About 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine

4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine (PubChem CID 163118942) has the molecular formula C18H14Br2N2O4-2 and a molecular weight of 482.13 g/mol. Its IUPAC name is 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine.

Molecular Properties

Compound Name4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
PubChem CID163118942
Molecular FormulaC18H14Br2N2O4-2
Molecular Weight482.13 g/mol
Exact Mass479.93
IUPAC Name4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
SMILES[O-]N([O-])c1ccc([C@H](Br)[C@H](Br)c2cccc3ccccc23)c(N(O)O)c1
InChIInChI=1S/C18H14Br2N2O4/c19-17(14-7-3-5-11-4-1-2-6-13(11)14)18(20)15-9-8-12(21(23)24)10-16(15)22(25)26/h1-10,17-18,25-26H/q-2/t17-,18+/m1/s1
InChIKeyKCSDOVAIVGUBLZ-MSOLQXFVSA-N
XLogP5.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.13
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 163118945
3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine
CID 21144817
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
(1S)-2-chloro-1-naphthalen-1-ylethanol
CID 68839318
1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163149932
5-chloro-1-naphthalen-1-ylpentan-1-ol
CID 102525591
(1S)-1-naphthalen-1-ylpropane-1,3-diol
CID 154706330
4-(1-bromo-1-naphthalen-1-ylpropan-2-yl)pyridine
CID 66455036
1-(dimethylamino)-3-methyl-1-naphthalen-1-ylbutan-2-one;methane
CID 157116142
6-[(1R,2R)-1,2-dichloro-2-phenylethyl]-4-[(1S,2R)-1,2-dichloro-2-phenylethyl]-1-N,1-N-dihydroxy-3-N,3-N-dioxidobenzene-1,3-diamine
CID 163149204
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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine?
The IUPAC name of 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) is 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine.
What is the SMILES notation for 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine?
The canonical SMILES for 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine is [O-]N([O-])c1ccc([C@H](Br)[C@H](Br)c2cccc3ccccc23)c(N(O)O)c1.
What is the InChIKey of 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine?
The InChIKey is KCSDOVAIVGUBLZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H14Br2N2O4/c19-17(14-7-3-5-11-4-1-2-6-13(11)14)18(20)15-9-8-12(21(23)24)10-16(15)22(25)26/h1-10,17-18,25-26H/q-2/t17-,18+/m1/s1.
What are the key properties of 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine?
4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine has a molecular weight of 482.13 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine is sourced from PubChem (CID 163118942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).