bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate

C30H44N6O10S — CID 88818752

IUPACbis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate
SMILESCCC(C)Oc1cc([N+]#N)c(OC)cc1N1CCOCC1.CCC(C)Oc1cc([N+]#N)c(OC)cc1N1CCOCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C15H22N3O3.H2O4S/c2*1-4-11(2)21-15-9-12(17-16)14(19-3)10-13(15)18-5-7-20-8-6-18;1-5(2,3)4/h2*9-11H,4-8H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyKSYJYBQVJUCULN-UHFFFAOYSA-L
MW680.78 g/mol
LogP5.05
Rot. Bonds10

About bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate

bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate (PubChem CID 88818752) has the molecular formula C30H44N6O10S and a molecular weight of 680.78 g/mol. Its IUPAC name is bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate.

Molecular Properties

Compound Namebis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate
PubChem CID88818752
Molecular FormulaC30H44N6O10S
Molecular Weight680.78 g/mol
Exact Mass680.28
IUPAC Namebis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate
SMILESCCC(C)Oc1cc([N+]#N)c(OC)cc1N1CCOCC1.CCC(C)Oc1cc([N+]#N)c(OC)cc1N1CCOCC1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C15H22N3O3.H2O4S/c2*1-4-11(2)21-15-9-12(17-16)14(19-3)10-13(15)18-5-7-20-8-6-18;1-5(2,3)4/h2*9-11H,4-8H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyKSYJYBQVJUCULN-UHFFFAOYSA-L
XLogP5.05
TPSA198.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate?
The IUPAC name of bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate (CID 88818752) is bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate.
What is the SMILES notation for bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate?
The canonical SMILES for bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate is CCC(C)Oc1cc([N+]#N)c(OC)cc1N1CCOCC1.CCC(C)Oc1cc([N+]#N)c(OC)cc1N1CCOCC1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate?
The InChIKey is KSYJYBQVJUCULN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H22N3O3.H2O4S/c2*1-4-11(2)21-15-9-12(17-16)14(19-3)10-13(15)18-5-7-20-8-6-18;1-5(2,3)4/h2*9-11H,4-8H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate?
bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate has a molecular weight of 680.78 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-butan-2-yloxy-2-methoxy-4-morpholin-4-ylbenzenediazonium);sulfate is sourced from PubChem (CID 88818752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).