dicarboxy-(2-carboxypropylsulfonyl)-methylazanium

C7H12NO8S+ — CID 19962715

IUPACdicarboxy-(2-carboxypropylsulfonyl)-methylazanium
SMILESCC(CS(=O)(=O)[N+](C)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO8S/c1-4(5(9)10)3-17(15,16)8(2,6(11)12)7(13)14/h4H,3H2,1-2H3,(H2-,9,10,11,12,13,14)/p+1
InChIKeyNTMUNGMFXXBUCC-UHFFFAOYSA-O
MW270.24 g/mol
LogP-0.16
Rot. Bonds4

About dicarboxy-(2-carboxypropylsulfonyl)-methylazanium

dicarboxy-(2-carboxypropylsulfonyl)-methylazanium (PubChem CID 19962715) has the molecular formula C7H12NO8S+ and a molecular weight of 270.24 g/mol. Its IUPAC name is dicarboxy-(2-carboxypropylsulfonyl)-methylazanium.

Molecular Properties

Compound Namedicarboxy-(2-carboxypropylsulfonyl)-methylazanium
PubChem CID19962715
Molecular FormulaC7H12NO8S+
Molecular Weight270.24 g/mol
Exact Mass270.03
IUPAC Namedicarboxy-(2-carboxypropylsulfonyl)-methylazanium
SMILESCC(CS(=O)(=O)[N+](C)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO8S/c1-4(5(9)10)3-17(15,16)8(2,6(11)12)7(13)14/h4H,3H2,1-2H3,(H2-,9,10,11,12,13,14)/p+1
InChIKeyNTMUNGMFXXBUCC-UHFFFAOYSA-O
XLogP-0.16
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-((dimethylamino)sulfonyl]-2(R)-methylpropionic acid
CID 18738436
3-(Dimethylsulfamoyl)-2-methylpropanoic acid
CID 21985269
(S)-3-(N,N-Dimethylsulfamoyl)-2-methylpropanoic acid
CID 53940028
3-(Dimethylsulfamoyl)-2,2-dimethylpropanoic acid
CID 82279978

Frequently Asked Questions

What is the IUPAC name of dicarboxy-(2-carboxypropylsulfonyl)-methylazanium?
The IUPAC name of dicarboxy-(2-carboxypropylsulfonyl)-methylazanium (CID 19962715) is dicarboxy-(2-carboxypropylsulfonyl)-methylazanium.
What is the SMILES notation for dicarboxy-(2-carboxypropylsulfonyl)-methylazanium?
The canonical SMILES for dicarboxy-(2-carboxypropylsulfonyl)-methylazanium is CC(CS(=O)(=O)[N+](C)(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of dicarboxy-(2-carboxypropylsulfonyl)-methylazanium?
The InChIKey is NTMUNGMFXXBUCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO8S/c1-4(5(9)10)3-17(15,16)8(2,6(11)12)7(13)14/h4H,3H2,1-2H3,(H2-,9,10,11,12,13,14)/p+1.
What are the key properties of dicarboxy-(2-carboxypropylsulfonyl)-methylazanium?
dicarboxy-(2-carboxypropylsulfonyl)-methylazanium has a molecular weight of 270.24 g/mol, XLogP of -0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicarboxy-(2-carboxypropylsulfonyl)-methylazanium is sourced from PubChem (CID 19962715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).