2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane

C8H22N2O5S — CID 174763512

IUPAC2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane
SMILESC.CCN.CN(C)C(C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO5S.C2H7N.CH4/c1-5(4(7)8,6(2)3)12(9,10)11;1-2-3;/h1-3H3,(H,7,8)(H,9,10,11);2-3H2,1H3;1H4
InChIKeyMMGOCFWZHSZZJE-UHFFFAOYSA-N
MW258.34 g/mol
LogP-0.16
Rot. Bonds3

About 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane

2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane (PubChem CID 174763512) has the molecular formula C8H22N2O5S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane.

Molecular Properties

Compound Name2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane
PubChem CID174763512
Molecular FormulaC8H22N2O5S
Molecular Weight258.34 g/mol
Exact Mass258.12
IUPAC Name2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane
SMILESC.CCN.CN(C)C(C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO5S.C2H7N.CH4/c1-5(4(7)8,6(2)3)12(9,10)11;1-2-3;/h1-3H3,(H,7,8)(H,9,10,11);2-3H2,1H3;1H4
InChIKeyMMGOCFWZHSZZJE-UHFFFAOYSA-N
XLogP-0.16
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(dimethylamino)-2-sulfopropanoic acid;methane
CID 174763177
3-amino-2-methyl-2-sulfopropanoic acid
CID 20561416
ethanamine;ethanethiol;sulfuric acid
CID 175094408
(2S)-2-amino-2-methylbutanoic acid;sulfuric acid
CID 175752113
azane;ethanamine;sulfuric acid
CID 173214245
[3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 174763518
ethanamine;methane;propanoic acid
CID 159582357
(2R)-2-amino-2-(dimethylamino)propanoic acid
CID 91435944
2-amino-2-(dimethylamino)butanoic acid
CID 88610523
2-[ethyl(sulfamoyl)amino]-2-methylpropanoic acid
CID 114958849
3-amino-2-(dimethylamino)-2-methylpentanoic acid
CID 174424102
ethanamine;hydrogen sulfate;hydron
CID 173044266

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane?
The IUPAC name of 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane (CID 174763512) is 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane.
What is the SMILES notation for 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane?
The canonical SMILES for 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane is C.CCN.CN(C)C(C)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane?
The InChIKey is MMGOCFWZHSZZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S.C2H7N.CH4/c1-5(4(7)8,6(2)3)12(9,10)11;1-2-3;/h1-3H3,(H,7,8)(H,9,10,11);2-3H2,1H3;1H4.
What are the key properties of 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane?
2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane has a molecular weight of 258.34 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-sulfopropanoic acid;ethanamine;methane is sourced from PubChem (CID 174763512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).