3-aminopropyl ethanesulfonate;N-methylmethanamine

C7H20N2O3S — CID 174468248

IUPAC3-aminopropyl ethanesulfonate;N-methylmethanamine
SMILESCCS(=O)(=O)OCCCN.CNC
InChIInChI=1S/C5H13NO3S.C2H7N/c1-2-10(7,8)9-5-3-4-6;1-3-2/h2-6H2,1H3;3H,1-2H3
InChIKeyDGNYPWXNVDLTDQ-UHFFFAOYSA-N
MW212.31 g/mol
LogP-0.46
Rot. Bonds5

About 3-aminopropyl ethanesulfonate;N-methylmethanamine

3-aminopropyl ethanesulfonate;N-methylmethanamine (PubChem CID 174468248) has the molecular formula C7H20N2O3S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-aminopropyl ethanesulfonate;N-methylmethanamine.

Molecular Properties

Compound Name3-aminopropyl ethanesulfonate;N-methylmethanamine
PubChem CID174468248
Molecular FormulaC7H20N2O3S
Molecular Weight212.31 g/mol
Exact Mass212.12
IUPAC Name3-aminopropyl ethanesulfonate;N-methylmethanamine
SMILESCCS(=O)(=O)OCCCN.CNC
InChIInChI=1S/C5H13NO3S.C2H7N/c1-2-10(7,8)9-5-3-4-6;1-3-2/h2-6H2,1H3;3H,1-2H3
InChIKeyDGNYPWXNVDLTDQ-UHFFFAOYSA-N
XLogP-0.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl ethanesulfonate;N-methylmethanamine?
The IUPAC name of 3-aminopropyl ethanesulfonate;N-methylmethanamine (CID 174468248) is 3-aminopropyl ethanesulfonate;N-methylmethanamine.
What is the SMILES notation for 3-aminopropyl ethanesulfonate;N-methylmethanamine?
The canonical SMILES for 3-aminopropyl ethanesulfonate;N-methylmethanamine is CCS(=O)(=O)OCCCN.CNC.
What is the InChIKey of 3-aminopropyl ethanesulfonate;N-methylmethanamine?
The InChIKey is DGNYPWXNVDLTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S.C2H7N/c1-2-10(7,8)9-5-3-4-6;1-3-2/h2-6H2,1H3;3H,1-2H3.
What are the key properties of 3-aminopropyl ethanesulfonate;N-methylmethanamine?
3-aminopropyl ethanesulfonate;N-methylmethanamine has a molecular weight of 212.31 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl ethanesulfonate;N-methylmethanamine is sourced from PubChem (CID 174468248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).