3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate

C10H25N3O3S — CID 54674909

IUPAC3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate
SMILESC[N+](CCCN)(CCCN)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H25N3O3S/c1-13(7-2-5-11,8-3-6-12)9-4-10-17(14,15)16/h2-12H2,1H3
InChIKeyCFTHOFOCEMIIET-UHFFFAOYSA-N
MW267.39 g/mol
LogP-0.93
Rot. Bonds10

About 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate

3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate (PubChem CID 54674909) has the molecular formula C10H25N3O3S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate
PubChem CID54674909
Molecular FormulaC10H25N3O3S
Molecular Weight267.39 g/mol
Exact Mass267.16
IUPAC Name3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate
SMILESC[N+](CCCN)(CCCN)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H25N3O3S/c1-13(7-2-5-11,8-3-6-12)9-4-10-17(14,15)16/h2-12H2,1H3
InChIKeyCFTHOFOCEMIIET-UHFFFAOYSA-N
XLogP-0.93
TPSA109.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate (CID 54674909) is 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate is C[N+](CCCN)(CCCN)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate?
The InChIKey is CFTHOFOCEMIIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25N3O3S/c1-13(7-2-5-11,8-3-6-12)9-4-10-17(14,15)16/h2-12H2,1H3.
What are the key properties of 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate?
3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate has a molecular weight of 267.39 g/mol, XLogP of -0.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-aminopropyl)-methylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 54674909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).