calcium;bis(N-cyclohexylsulfamate);dihydrate

C12H28CaN2O8S2 — CID 22186

IUPACcalcium;bis(N-cyclohexylsulfamate);dihydrate
SMILESO.O.O=S(=O)([O-])NC1CCCCC1.O=S(=O)([O-])NC1CCCCC1.[Ca+2]
InChIInChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2
InChIKeyRBTQJTVPZBDPIF-UHFFFAOYSA-L
MW432.57 g/mol
LogP-1.29
Rot. Bonds4

About calcium;bis(N-cyclohexylsulfamate);dihydrate

calcium;bis(N-cyclohexylsulfamate);dihydrate (PubChem CID 22186) has the molecular formula C12H28CaN2O8S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is calcium;bis(N-cyclohexylsulfamate);dihydrate.

Molecular Properties

Compound Namecalcium;bis(N-cyclohexylsulfamate);dihydrate
PubChem CID22186
Molecular FormulaC12H28CaN2O8S2
Molecular Weight432.57 g/mol
Exact Mass432.09
IUPAC Namecalcium;bis(N-cyclohexylsulfamate);dihydrate
SMILESO.O.O=S(=O)([O-])NC1CCCCC1.O=S(=O)([O-])NC1CCCCC1.[Ca+2]
InChIInChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2
InChIKeyRBTQJTVPZBDPIF-UHFFFAOYSA-L
XLogP-1.29
TPSA201.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(N-cyclohexylsulfamate);dihydrate?
The IUPAC name of calcium;bis(N-cyclohexylsulfamate);dihydrate (CID 22186) is calcium;bis(N-cyclohexylsulfamate);dihydrate.
What is the SMILES notation for calcium;bis(N-cyclohexylsulfamate);dihydrate?
The canonical SMILES for calcium;bis(N-cyclohexylsulfamate);dihydrate is O.O.O=S(=O)([O-])NC1CCCCC1.O=S(=O)([O-])NC1CCCCC1.[Ca+2].
What is the InChIKey of calcium;bis(N-cyclohexylsulfamate);dihydrate?
The InChIKey is RBTQJTVPZBDPIF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H13NO3S.Ca.2H2O/c2*8-11(9,10)7-6-4-2-1-3-5-6;;;/h2*6-7H,1-5H2,(H,8,9,10);;2*1H2/q;;+2;;/p-2.
What are the key properties of calcium;bis(N-cyclohexylsulfamate);dihydrate?
calcium;bis(N-cyclohexylsulfamate);dihydrate has a molecular weight of 432.57 g/mol, XLogP of -1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(N-cyclohexylsulfamate);dihydrate is sourced from PubChem (CID 22186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).