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

C8H18N2O8S2 — CID 87903429

IUPAC[[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
SMILESCCC1CC[C@@H](NOS(=O)(=O)O)[C@H](NOS(=O)(=O)O)C1
InChIInChI=1S/C8H18N2O8S2/c1-2-6-3-4-7(9-17-19(11,12)13)8(5-6)10-18-20(14,15)16/h6-10H,2-5H2,1H3,(H,11,12,13)(H,14,15,16)/t6?,7-,8-/m1/s1
InChIKeyBICMPEVOSCJUSW-SPDVFEMOSA-N
MW334.37 g/mol
LogP-0.42
Rot. Bonds7

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

[[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate (PubChem CID 87903429) has the molecular formula C8H18N2O8S2 and a molecular weight of 334.37 g/mol. Its IUPAC name is [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate.

Molecular Properties

Compound Name[[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
PubChem CID87903429
Molecular FormulaC8H18N2O8S2
Molecular Weight334.37 g/mol
Exact Mass334.05
IUPAC Name[[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
SMILESCCC1CC[C@@H](NOS(=O)(=O)O)[C@H](NOS(=O)(=O)O)C1
InChIInChI=1S/C8H18N2O8S2/c1-2-6-3-4-7(9-17-19(11,12)13)8(5-6)10-18-20(14,15)16/h6-10H,2-5H2,1H3,(H,11,12,13)(H,14,15,16)/t6?,7-,8-/m1/s1
InChIKeyBICMPEVOSCJUSW-SPDVFEMOSA-N
XLogP-0.42
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 5-0.42
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-methyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate
CID 87903413
3-ethylcyclopentane-1-sulfonic acid
CID 146965844
methyl 2-[5-ethyl-2-(propylamino)cyclohexyl]sulfonylacetate
CID 64676161
1,3-diethylcyclopentane
CID 530396
dimethyl 4-ethylcyclohexane-1,2-dicarboxylate
CID 123726982
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
cyclopropylmethyl hydrogen sulfate
CID 154351350
methyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate
CID 64674378
N,4-diethyl-2-(2-propylsulfonylethyl)cyclohexan-1-amine
CID 106727237
N,4-diethyl-2-(4-methylsulfonylpiperazin-1-yl)cyclohexan-1-amine
CID 62994122
4-ethyl-2-methylsulfonylcyclohexan-1-ol
CID 62784582
2-(cyclohexylmethoxy)-N,4-diethylcyclohexan-1-amine
CID 63500914

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate?
The IUPAC name of [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate (CID 87903429) is [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate.
What is the SMILES notation for [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate?
The canonical SMILES for [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate is CCC1CC[C@@H](NOS(=O)(=O)O)[C@H](NOS(=O)(=O)O)C1.
What is the InChIKey of [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate?
The InChIKey is BICMPEVOSCJUSW-SPDVFEMOSA-N. The full InChI is InChI=1S/C8H18N2O8S2/c1-2-6-3-4-7(9-17-19(11,12)13)8(5-6)10-18-20(14,15)16/h6-10H,2-5H2,1H3,(H,11,12,13)(H,14,15,16)/t6?,7-,8-/m1/s1.
What are the key properties of [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate?
[[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate has a molecular weight of 334.37 g/mol, XLogP of -0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R)-4-ethyl-2-(sulfooxyamino)cyclohexyl]amino] hydrogen sulfate is sourced from PubChem (CID 87903429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).