sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid

C13H30N2NaO7S2+3 — CID 173368869

IUPACsodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid
SMILESC[N+](C)(C)CC(=O)O.C[N+]1(C)CC(CS(=O)O)C(CS(=O)(=O)O)C1.[Na+]
InChIInChI=1S/C8H17NO5S2.C5H11NO2.Na/c1-9(2)3-7(5-15(10)11)8(4-9)6-16(12,13)14;1-6(2,3)4-5(7)8;/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14);4H2,1-3H3;/q;;+1/p+2
InChIKeyLTTZTTRKEZHKJC-UHFFFAOYSA-P
MW413.51 g/mol
LogP-3.80
Rot. Bonds6

About sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid

sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid (PubChem CID 173368869) has the molecular formula C13H30N2NaO7S2+3 and a molecular weight of 413.51 g/mol. Its IUPAC name is sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid.

Molecular Properties

Compound Namesodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid
PubChem CID173368869
Molecular FormulaC13H30N2NaO7S2+3
Molecular Weight413.51 g/mol
Exact Mass413.14
IUPAC Namesodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid
SMILESC[N+](C)(C)CC(=O)O.C[N+]1(C)CC(CS(=O)O)C(CS(=O)(=O)O)C1.[Na+]
InChIInChI=1S/C8H17NO5S2.C5H11NO2.Na/c1-9(2)3-7(5-15(10)11)8(4-9)6-16(12,13)14;1-6(2,3)4-5(7)8;/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14);4H2,1-3H3;/q;;+1/p+2
InChIKeyLTTZTTRKEZHKJC-UHFFFAOYSA-P
XLogP-3.80
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 5-3.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid?
The IUPAC name of sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid (CID 173368869) is sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid.
What is the SMILES notation for sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid?
The canonical SMILES for sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid is C[N+](C)(C)CC(=O)O.C[N+]1(C)CC(CS(=O)O)C(CS(=O)(=O)O)C1.[Na+].
What is the InChIKey of sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid?
The InChIKey is LTTZTTRKEZHKJC-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H17NO5S2.C5H11NO2.Na/c1-9(2)3-7(5-15(10)11)8(4-9)6-16(12,13)14;1-6(2,3)4-5(7)8;/h7-8H,3-6H2,1-2H3,(H-,10,11,12,13,14);4H2,1-3H3;/q;;+1/p+2.
What are the key properties of sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid?
sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid has a molecular weight of 413.51 g/mol, XLogP of -3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carboxymethyl(trimethyl)azanium;[1,1-dimethyl-4-(sulfinomethyl)pyrrolidin-1-ium-3-yl]methanesulfonic acid is sourced from PubChem (CID 173368869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).