N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate

C8H21NO4S — CID 88777981

IUPACN-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate
SMILESCCCOS(=O)(=O)CCCO.CNC
InChIInChI=1S/C6H14O4S.C2H7N/c1-2-5-10-11(8,9)6-3-4-7;1-3-2/h7H,2-6H2,1H3;3H,1-2H3
InChIKeyHFXULTGPCGCQJZ-UHFFFAOYSA-N
MW227.33 g/mol
LogP-0.04
Rot. Bonds6

About N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate

N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate (PubChem CID 88777981) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound NameN-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate
PubChem CID88777981
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC NameN-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate
SMILESCCCOS(=O)(=O)CCCO.CNC
InChIInChI=1S/C6H14O4S.C2H7N/c1-2-5-10-11(8,9)6-3-4-7;1-3-2/h7H,2-6H2,1H3;3H,1-2H3
InChIKeyHFXULTGPCGCQJZ-UHFFFAOYSA-N
XLogP-0.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate?
The IUPAC name of N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate (CID 88777981) is N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate.
What is the SMILES notation for N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate?
The canonical SMILES for N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate is CCCOS(=O)(=O)CCCO.CNC.
What is the InChIKey of N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate?
The InChIKey is HFXULTGPCGCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S.C2H7N/c1-2-5-10-11(8,9)6-3-4-7;1-3-2/h7H,2-6H2,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate?
N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate has a molecular weight of 227.33 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;propyl 3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 88777981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).