(1,3-diaminocyclohexyl) hydrogen sulfate

C6H14N2O4S — CID 88633484

IUPAC(1,3-diaminocyclohexyl) hydrogen sulfate
SMILESNC1CCCC(N)(OS(=O)(=O)O)C1
InChIInChI=1S/C6H14N2O4S/c7-5-2-1-3-6(8,4-5)12-13(9,10)11/h5H,1-4,7-8H2,(H,9,10,11)
InChIKeyYEZHBQDPTWASLB-UHFFFAOYSA-N
MW210.25 g/mol
LogP-0.64
Rot. Bonds2

About (1,3-diaminocyclohexyl) hydrogen sulfate

(1,3-diaminocyclohexyl) hydrogen sulfate (PubChem CID 88633484) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is (1,3-diaminocyclohexyl) hydrogen sulfate.

Molecular Properties

Compound Name(1,3-diaminocyclohexyl) hydrogen sulfate
PubChem CID88633484
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name(1,3-diaminocyclohexyl) hydrogen sulfate
SMILESNC1CCCC(N)(OS(=O)(=O)O)C1
InChIInChI=1S/C6H14N2O4S/c7-5-2-1-3-6(8,4-5)12-13(9,10)11/h5H,1-4,7-8H2,(H,9,10,11)
InChIKeyYEZHBQDPTWASLB-UHFFFAOYSA-N
XLogP-0.64
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-0.64
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-diaminocyclohexyl) hydrogen sulfate?
The IUPAC name of (1,3-diaminocyclohexyl) hydrogen sulfate (CID 88633484) is (1,3-diaminocyclohexyl) hydrogen sulfate.
What is the SMILES notation for (1,3-diaminocyclohexyl) hydrogen sulfate?
The canonical SMILES for (1,3-diaminocyclohexyl) hydrogen sulfate is NC1CCCC(N)(OS(=O)(=O)O)C1.
What is the InChIKey of (1,3-diaminocyclohexyl) hydrogen sulfate?
The InChIKey is YEZHBQDPTWASLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4S/c7-5-2-1-3-6(8,4-5)12-13(9,10)11/h5H,1-4,7-8H2,(H,9,10,11).
What are the key properties of (1,3-diaminocyclohexyl) hydrogen sulfate?
(1,3-diaminocyclohexyl) hydrogen sulfate has a molecular weight of 210.25 g/mol, XLogP of -0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diaminocyclohexyl) hydrogen sulfate is sourced from PubChem (CID 88633484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).