(2,2-diaminocyclohexyl) hydrogen sulfate

C6H14N2O4S — CID 155182991

IUPAC(2,2-diaminocyclohexyl) hydrogen sulfate
SMILESNC1(N)CCCCC1OS(=O)(=O)O
InChIInChI=1S/C6H14N2O4S/c7-6(8)4-2-1-3-5(6)12-13(9,10)11/h5H,1-4,7-8H2,(H,9,10,11)
InChIKeyIRWDYMOICDQGPZ-UHFFFAOYSA-N
MW210.25 g/mol
LogP-0.64
Rot. Bonds2

About (2,2-diaminocyclohexyl) hydrogen sulfate

(2,2-diaminocyclohexyl) hydrogen sulfate (PubChem CID 155182991) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is (2,2-diaminocyclohexyl) hydrogen sulfate.

Molecular Properties

Compound Name(2,2-diaminocyclohexyl) hydrogen sulfate
PubChem CID155182991
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name(2,2-diaminocyclohexyl) hydrogen sulfate
SMILESNC1(N)CCCCC1OS(=O)(=O)O
InChIInChI=1S/C6H14N2O4S/c7-6(8)4-2-1-3-5(6)12-13(9,10)11/h5H,1-4,7-8H2,(H,9,10,11)
InChIKeyIRWDYMOICDQGPZ-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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Related Compounds

2-methoxycyclohexane-1,1-diamine
CID 22418278
methyl 1-amino-2-methoxycyclohexane-1-carboxylate
CID 106872967
cis-(1R,2R)-1-amino-2-methoxycyclopentane-1-carboxylic acid
CID 102073305
2-sulfooxycyclohexane-1-sulfonic acid
CID 23372317
2,2-dimethylcyclohexane-1-sulfonamide
CID 79853473
2-iodocyclohexane-1,1-diamine
CID 67664007
1-cyclopentylsulfonylcyclopropan-1-amine
CID 117037941
spiro[4.4]nonan-4-yl trifluoromethanesulfonate
CID 130702889
(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate
CID 87625055
(1,3-diaminocyclohexyl) hydrogen sulfate
CID 88633484
[(2R,4aS,8aR,10aR)-4a-methyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-yl] hydrogen sulfate
CID 135197476
CID 173019638
CID 173019638

Frequently Asked Questions

What is the IUPAC name of (2,2-diaminocyclohexyl) hydrogen sulfate?
The IUPAC name of (2,2-diaminocyclohexyl) hydrogen sulfate (CID 155182991) is (2,2-diaminocyclohexyl) hydrogen sulfate.
What is the SMILES notation for (2,2-diaminocyclohexyl) hydrogen sulfate?
The canonical SMILES for (2,2-diaminocyclohexyl) hydrogen sulfate is NC1(N)CCCCC1OS(=O)(=O)O.
What is the InChIKey of (2,2-diaminocyclohexyl) hydrogen sulfate?
The InChIKey is IRWDYMOICDQGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4S/c7-6(8)4-2-1-3-5(6)12-13(9,10)11/h5H,1-4,7-8H2,(H,9,10,11).
What are the key properties of (2,2-diaminocyclohexyl) hydrogen sulfate?
(2,2-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 (2,2-diaminocyclohexyl) hydrogen sulfate is sourced from PubChem (CID 155182991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).