3-aminopropyl-dimethyl-(3-sulfopropyl)azanium

C8H21N2O3S+ — CID 89044486

IUPAC3-aminopropyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN)CCCS(=O)(=O)O
InChIInChI=1S/C8H20N2O3S/c1-10(2,6-3-5-9)7-4-8-14(11,12)13/h3-9H2,1-2H3/p+1
InChIKeyFQFHRPVFWBRXFI-UHFFFAOYSA-O
MW225.33 g/mol
LogP-0.31
Rot. Bonds7

About 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium

3-aminopropyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 89044486) has the molecular formula C8H21N2O3S+ and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID89044486
Molecular FormulaC8H21N2O3S+
Molecular Weight225.33 g/mol
Exact Mass225.13
IUPAC Name3-aminopropyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN)CCCS(=O)(=O)O
InChIInChI=1S/C8H20N2O3S/c1-10(2,6-3-5-9)7-4-8-14(11,12)13/h3-9H2,1-2H3/p+1
InChIKeyFQFHRPVFWBRXFI-UHFFFAOYSA-O
XLogP-0.31
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-aminopropyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium (CID 89044486) is 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCN)CCCS(=O)(=O)O.
What is the InChIKey of 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is FQFHRPVFWBRXFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H20N2O3S/c1-10(2,6-3-5-9)7-4-8-14(11,12)13/h3-9H2,1-2H3/p+1.
What are the key properties of 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium?
3-aminopropyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 225.33 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 89044486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).