diazanium;3-(diethylamino)propan-1-ol;sulfate

C7H25N3O5S — CID 172707581

IUPACdiazanium;3-(diethylamino)propan-1-ol;sulfate
SMILESCCN(CC)CCCO.O=S(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C7H17NO.2H3N.H2O4S/c1-3-8(4-2)6-5-7-9;;;1-5(2,3)4/h9H,3-7H2,1-2H3;2*1H3;(H2,1,2,3,4)
InChIKeyDULMNRGHUDIYIQ-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.12
Rot. Bonds5

About diazanium;3-(diethylamino)propan-1-ol;sulfate

diazanium;3-(diethylamino)propan-1-ol;sulfate (PubChem CID 172707581) has the molecular formula C7H25N3O5S and a molecular weight of 263.36 g/mol. Its IUPAC name is diazanium;3-(diethylamino)propan-1-ol;sulfate.

Molecular Properties

Compound Namediazanium;3-(diethylamino)propan-1-ol;sulfate
PubChem CID172707581
Molecular FormulaC7H25N3O5S
Molecular Weight263.36 g/mol
Exact Mass263.15
IUPAC Namediazanium;3-(diethylamino)propan-1-ol;sulfate
SMILESCCN(CC)CCCO.O=S(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C7H17NO.2H3N.H2O4S/c1-3-8(4-2)6-5-7-9;;;1-5(2,3)4/h9H,3-7H2,1-2H3;2*1H3;(H2,1,2,3,4)
InChIKeyDULMNRGHUDIYIQ-UHFFFAOYSA-N
XLogP0.12
TPSA176.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 diazanium;3-(diethylamino)propan-1-ol;sulfate?
The IUPAC name of diazanium;3-(diethylamino)propan-1-ol;sulfate (CID 172707581) is diazanium;3-(diethylamino)propan-1-ol;sulfate.
What is the SMILES notation for diazanium;3-(diethylamino)propan-1-ol;sulfate?
The canonical SMILES for diazanium;3-(diethylamino)propan-1-ol;sulfate is CCN(CC)CCCO.O=S(=O)([O-])[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;3-(diethylamino)propan-1-ol;sulfate?
The InChIKey is DULMNRGHUDIYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO.2H3N.H2O4S/c1-3-8(4-2)6-5-7-9;;;1-5(2,3)4/h9H,3-7H2,1-2H3;2*1H3;(H2,1,2,3,4).
What are the key properties of diazanium;3-(diethylamino)propan-1-ol;sulfate?
diazanium;3-(diethylamino)propan-1-ol;sulfate has a molecular weight of 263.36 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;3-(diethylamino)propan-1-ol;sulfate is sourced from PubChem (CID 172707581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).