bis(3-aminopropyl-ethyl-dimethylazanium);sulfate

C14H38N4O4S — CID 71341974

IUPACbis(3-aminopropyl-ethyl-dimethylazanium);sulfate
SMILESCC[N+](C)(C)CCCN.CC[N+](C)(C)CCCN.O=S(=O)([O-])[O-]
InChIInChI=1S/2C7H19N2.H2O4S/c2*1-4-9(2,3)7-5-6-8;1-5(2,3)4/h2*4-8H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyQBMCCESIRBBJLN-UHFFFAOYSA-L
MW358.55 g/mol
LogP-0.47
Rot. Bonds8

About bis(3-aminopropyl-ethyl-dimethylazanium);sulfate

bis(3-aminopropyl-ethyl-dimethylazanium);sulfate (PubChem CID 71341974) has the molecular formula C14H38N4O4S and a molecular weight of 358.55 g/mol. Its IUPAC name is bis(3-aminopropyl-ethyl-dimethylazanium);sulfate.

Molecular Properties

Compound Namebis(3-aminopropyl-ethyl-dimethylazanium);sulfate
PubChem CID71341974
Molecular FormulaC14H38N4O4S
Molecular Weight358.55 g/mol
Exact Mass358.26
IUPAC Namebis(3-aminopropyl-ethyl-dimethylazanium);sulfate
SMILESCC[N+](C)(C)CCCN.CC[N+](C)(C)CCCN.O=S(=O)([O-])[O-]
InChIInChI=1S/2C7H19N2.H2O4S/c2*1-4-9(2,3)7-5-6-8;1-5(2,3)4/h2*4-8H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyQBMCCESIRBBJLN-UHFFFAOYSA-L
XLogP-0.47
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_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 bis(3-aminopropyl-ethyl-dimethylazanium);sulfate?
The IUPAC name of bis(3-aminopropyl-ethyl-dimethylazanium);sulfate (CID 71341974) is bis(3-aminopropyl-ethyl-dimethylazanium);sulfate.
What is the SMILES notation for bis(3-aminopropyl-ethyl-dimethylazanium);sulfate?
The canonical SMILES for bis(3-aminopropyl-ethyl-dimethylazanium);sulfate is CC[N+](C)(C)CCCN.CC[N+](C)(C)CCCN.O=S(=O)([O-])[O-].
What is the InChIKey of bis(3-aminopropyl-ethyl-dimethylazanium);sulfate?
The InChIKey is QBMCCESIRBBJLN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H19N2.H2O4S/c2*1-4-9(2,3)7-5-6-8;1-5(2,3)4/h2*4-8H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(3-aminopropyl-ethyl-dimethylazanium);sulfate?
bis(3-aminopropyl-ethyl-dimethylazanium);sulfate has a molecular weight of 358.55 g/mol, XLogP of -0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminopropyl-ethyl-dimethylazanium);sulfate is sourced from PubChem (CID 71341974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).