3-(propylaminomethylamino)propane-1-sulfonic acid

C7H18N2O3S — CID 90322084

IUPAC3-(propylaminomethylamino)propane-1-sulfonic acid
SMILESCCCNCNCCCS(=O)(=O)O
InChIInChI=1S/C7H18N2O3S/c1-2-4-8-7-9-5-3-6-13(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12)
InChIKeyOIKUEZOOWHIBLG-UHFFFAOYSA-N
MW210.30 g/mol
LogP-0.19
Rot. Bonds8

About 3-(propylaminomethylamino)propane-1-sulfonic acid

3-(propylaminomethylamino)propane-1-sulfonic acid (PubChem CID 90322084) has the molecular formula C7H18N2O3S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-(propylaminomethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(propylaminomethylamino)propane-1-sulfonic acid
PubChem CID90322084
Molecular FormulaC7H18N2O3S
Molecular Weight210.30 g/mol
Exact Mass210.10
IUPAC Name3-(propylaminomethylamino)propane-1-sulfonic acid
SMILESCCCNCNCCCS(=O)(=O)O
InChIInChI=1S/C7H18N2O3S/c1-2-4-8-7-9-5-3-6-13(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12)
InChIKeyOIKUEZOOWHIBLG-UHFFFAOYSA-N
XLogP-0.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(propylaminomethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(propylaminomethylamino)propane-1-sulfonic acid (CID 90322084) is 3-(propylaminomethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(propylaminomethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(propylaminomethylamino)propane-1-sulfonic acid is CCCNCNCCCS(=O)(=O)O.
What is the InChIKey of 3-(propylaminomethylamino)propane-1-sulfonic acid?
The InChIKey is OIKUEZOOWHIBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O3S/c1-2-4-8-7-9-5-3-6-13(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 3-(propylaminomethylamino)propane-1-sulfonic acid?
3-(propylaminomethylamino)propane-1-sulfonic acid has a molecular weight of 210.30 g/mol, XLogP of -0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylaminomethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 90322084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).