[amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate

C7H20N4O4S — CID 135506204

IUPAC[amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate
SMILESCCN(CC)CC[NH2+]C(N)=[NH2+].O=S(=O)([O-])[O-]
InChIInChI=1S/C7H18N4.H2O4S/c1-3-11(4-2)6-5-10-7(8)9;1-5(2,3)4/h3-6H2,1-2H3,(H4,8,9,10);(H2,1,2,3,4)
InChIKeyWNPCZRJBOPAEFM-UHFFFAOYSA-N
MW256.33 g/mol
LogP-4.37
Rot. Bonds5

About [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate

[amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate (PubChem CID 135506204) has the molecular formula C7H20N4O4S and a molecular weight of 256.33 g/mol. Its IUPAC name is [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate.

Molecular Properties

Compound Name[amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate
PubChem CID135506204
Molecular FormulaC7H20N4O4S
Molecular Weight256.33 g/mol
Exact Mass256.12
IUPAC Name[amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate
SMILESCCN(CC)CC[NH2+]C(N)=[NH2+].O=S(=O)([O-])[O-]
InChIInChI=1S/C7H18N4.H2O4S/c1-3-11(4-2)6-5-10-7(8)9;1-5(2,3)4/h3-6H2,1-2H3,(H4,8,9,10);(H2,1,2,3,4)
InChIKeyWNPCZRJBOPAEFM-UHFFFAOYSA-N
XLogP-4.37
TPSA151.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-4.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate?
The IUPAC name of [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate (CID 135506204) is [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate.
What is the SMILES notation for [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate?
The canonical SMILES for [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate is CCN(CC)CC[NH2+]C(N)=[NH2+].O=S(=O)([O-])[O-].
What is the InChIKey of [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate?
The InChIKey is WNPCZRJBOPAEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N4.H2O4S/c1-3-11(4-2)6-5-10-7(8)9;1-5(2,3)4/h3-6H2,1-2H3,(H4,8,9,10);(H2,1,2,3,4).
What are the key properties of [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate?
[amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate has a molecular weight of 256.33 g/mol, XLogP of -4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(azaniumylidene)methyl]-[2-(diethylamino)ethyl]azanium sulfate is sourced from PubChem (CID 135506204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).