carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate

C11H24N2O7S2 — CID 173394162

IUPACcarboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate
SMILESC[N+](C)(C)CC(=O)O.O=S(O)CC1CNCC1CS(=O)(=O)[O-]
InChIInChI=1S/C6H13NO5S2.C5H11NO2/c8-13(9)3-5-1-7-2-6(5)4-14(10,11)12;1-6(2,3)4-5(7)8/h5-7H,1-4H2,(H,8,9)(H,10,11,12);4H2,1-3H3
InChIKeyRKPJANRQMVGRPU-UHFFFAOYSA-N
MW360.45 g/mol
LogP-1.63
Rot. Bonds6

About carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate

carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate (PubChem CID 173394162) has the molecular formula C11H24N2O7S2 and a molecular weight of 360.45 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate
PubChem CID173394162
Molecular FormulaC11H24N2O7S2
Molecular Weight360.45 g/mol
Exact Mass360.10
IUPAC Namecarboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate
SMILESC[N+](C)(C)CC(=O)O.O=S(O)CC1CNCC1CS(=O)(=O)[O-]
InChIInChI=1S/C6H13NO5S2.C5H11NO2/c8-13(9)3-5-1-7-2-6(5)4-14(10,11)12;1-6(2,3)4-5(7)8/h5-7H,1-4H2,(H,8,9)(H,10,11,12);4H2,1-3H3
InChIKeyRKPJANRQMVGRPU-UHFFFAOYSA-N
XLogP-1.63
TPSA143.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate?
The IUPAC name of carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate (CID 173394162) is carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate.
What is the SMILES notation for carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate?
The canonical SMILES for carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate is C[N+](C)(C)CC(=O)O.O=S(O)CC1CNCC1CS(=O)(=O)[O-].
What is the InChIKey of carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate?
The InChIKey is RKPJANRQMVGRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5S2.C5H11NO2/c8-13(9)3-5-1-7-2-6(5)4-14(10,11)12;1-6(2,3)4-5(7)8/h5-7H,1-4H2,(H,8,9)(H,10,11,12);4H2,1-3H3.
What are the key properties of carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate?
carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate has a molecular weight of 360.45 g/mol, XLogP of -1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium;[4-(sulfinomethyl)pyrrolidin-3-yl]methanesulfonate is sourced from PubChem (CID 173394162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).