[[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate

C6H10N2O4S — CID 97049650

IUPAC[[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate
SMILESN[C@]1(NOS(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C6H10N2O4S/c7-6(4-2-1-3-5-6)8-12-13(9,10)11/h1-4,8H,5,7H2,(H,9,10,11)/t6-/m0/s1
InChIKeyZEDWFNGYLXOVTF-LURJTMIESA-N
MW206.22 g/mol
LogP-0.52
Rot. Bonds3

About [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate

[[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate (PubChem CID 97049650) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate.

Molecular Properties

Compound Name[[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate
PubChem CID97049650
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Name[[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate
SMILESN[C@]1(NOS(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C6H10N2O4S/c7-6(4-2-1-3-5-6)8-12-13(9,10)11/h1-4,8H,5,7H2,(H,9,10,11)/t6-/m0/s1
InChIKeyZEDWFNGYLXOVTF-LURJTMIESA-N
XLogP-0.52
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1-aminocyclohexa-2,4-dien-1-yl)urea
CID 21247398
2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde
CID 151519644
5-chloro-5-(1-chlorocyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-diene
CID 163604967
cyclohexa-2,4-diene-1,1-diamine;tetrahydrochloride
CID 19421136
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
hydrazinyl hydrogen sulfate
CID 19377315
(chloroamino) hydrogen sulfate
CID 173476516
cyclohexa-2,4-diene-1,1-diamine;methanamine
CID 174570033
1-chlorocyclohexa-2,4-diene-1-thiol
CID 155669989
1-[(1-aminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-amine
CID 24848468
1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 154197002
4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 143445722

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate?
The IUPAC name of [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate (CID 97049650) is [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate.
What is the SMILES notation for [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate?
The canonical SMILES for [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate is N[C@]1(NOS(=O)(=O)O)C=CC=CC1.
What is the InChIKey of [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate?
The InChIKey is ZEDWFNGYLXOVTF-LURJTMIESA-N. The full InChI is InChI=1S/C6H10N2O4S/c7-6(4-2-1-3-5-6)8-12-13(9,10)11/h1-4,8H,5,7H2,(H,9,10,11)/t6-/m0/s1.
What are the key properties of [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate?
[[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate has a molecular weight of 206.22 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-aminocyclohexa-2,4-dien-1-yl]amino] hydrogen sulfate is sourced from PubChem (CID 97049650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).