1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate

C8H20N2O3S — CID 172772506

IUPAC1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate
SMILESCC(C[N+](C)(C)CCCN)S(=O)(=O)[O-]
InChIInChI=1S/C8H20N2O3S/c1-8(14(11,12)13)7-10(2,3)6-4-5-9/h8H,4-7,9H2,1-3H3
InChIKeyNDOBPOBSBCXAJO-UHFFFAOYSA-N
MW224.33 g/mol
LogP-0.65
Rot. Bonds6

About 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate

1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate (PubChem CID 172772506) has the molecular formula C8H20N2O3S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate.

Molecular Properties

Compound Name1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate
PubChem CID172772506
Molecular FormulaC8H20N2O3S
Molecular Weight224.33 g/mol
Exact Mass224.12
IUPAC Name1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate
SMILESCC(C[N+](C)(C)CCCN)S(=O)(=O)[O-]
InChIInChI=1S/C8H20N2O3S/c1-8(14(11,12)13)7-10(2,3)6-4-5-9/h8H,4-7,9H2,1-3H3
InChIKeyNDOBPOBSBCXAJO-UHFFFAOYSA-N
XLogP-0.65
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate?
The IUPAC name of 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate (CID 172772506) is 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate.
What is the SMILES notation for 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate?
The canonical SMILES for 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate is CC(C[N+](C)(C)CCCN)S(=O)(=O)[O-].
What is the InChIKey of 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate?
The InChIKey is NDOBPOBSBCXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O3S/c1-8(14(11,12)13)7-10(2,3)6-4-5-9/h8H,4-7,9H2,1-3H3.
What are the key properties of 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate?
1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate has a molecular weight of 224.33 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-aminopropyl(dimethyl)azaniumyl]propane-2-sulfonate is sourced from PubChem (CID 172772506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).