[[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate

C7H16N2O8S2 — CID 87903413

IUPAC[[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
SMILESCC1CC[C@@H](NOS(=O)(=O)O)[C@H](NOS(=O)(=O)O)C1
InChIInChI=1S/C7H16N2O8S2/c1-5-2-3-6(8-16-18(10,11)12)7(4-5)9-17-19(13,14)15/h5-9H,2-4H2,1H3,(H,10,11,12)(H,13,14,15)/t5?,6-,7-/m1/s1
InChIKeyWGLRULCAVRQRJN-JXBXZBNISA-N
MW320.35 g/mol
LogP-0.81
Rot. Bonds6

About [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate

[[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate (PubChem CID 87903413) has the molecular formula C7H16N2O8S2 and a molecular weight of 320.35 g/mol. Its IUPAC name is [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate.

Molecular Properties

Compound Name[[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
PubChem CID87903413
Molecular FormulaC7H16N2O8S2
Molecular Weight320.35 g/mol
Exact Mass320.03
IUPAC Name[[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
SMILESCC1CC[C@@H](NOS(=O)(=O)O)[C@H](NOS(=O)(=O)O)C1
InChIInChI=1S/C7H16N2O8S2/c1-5-2-3-6(8-16-18(10,11)12)7(4-5)9-17-19(13,14)15/h5-9H,2-4H2,1H3,(H,10,11,12)(H,13,14,15)/t5?,6-,7-/m1/s1
InChIKeyWGLRULCAVRQRJN-JXBXZBNISA-N
XLogP-0.81
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
CID 87903429
(3-methylcyclopentyl)sulfamic acid
CID 19748602
3-[(2,5-dimethylcyclohexyl)amino]propane-1-sulfonic acid
CID 88896171
4-methylcyclohexane-1,2-diamine;sulfuric acid
CID 11528700
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
(3R)-1,3-dimethylcyclopentane
CID 13119651
1,3,6,8-tetramethylcyclodecane
CID 162455053
methyl 2-[(2,4-dimethylcyclohexyl)amino]-2-oxoacetate
CID 112617292
4-methyl-2-methylsulfonyl-N-propylcyclohexan-1-amine
CID 62784580
methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate
CID 64673971
(3S)-3-methylcyclopentane-1-carbaldehyde
CID 59953230

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate?
The IUPAC name of [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate (CID 87903413) is [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate.
What is the SMILES notation for [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate?
The canonical SMILES for [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate is CC1CC[C@@H](NOS(=O)(=O)O)[C@H](NOS(=O)(=O)O)C1.
What is the InChIKey of [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate?
The InChIKey is WGLRULCAVRQRJN-JXBXZBNISA-N. The full InChI is InChI=1S/C7H16N2O8S2/c1-5-2-3-6(8-16-18(10,11)12)7(4-5)9-17-19(13,14)15/h5-9H,2-4H2,1H3,(H,10,11,12)(H,13,14,15)/t5?,6-,7-/m1/s1.
What are the key properties of [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate?
[[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate has a molecular weight of 320.35 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R)-4-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate is sourced from PubChem (CID 87903413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).