2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate

C8H17NO5S — CID 140741616

IUPAC2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
SMILESC[N+](C)(CCCC(=O)O)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO5S/c1-9(2,5-3-4-8(10)11)6-7-15(12,13)14/h3-7H2,1-2H3,(H-,10,11,12,13,14)
InChIKeyKKIBWIWOVKVSDS-UHFFFAOYSA-N
MW239.29 g/mol
LogP-0.53
Rot. Bonds7

About 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate

2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate (PubChem CID 140741616) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
PubChem CID140741616
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
SMILESC[N+](C)(CCCC(=O)O)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO5S/c1-9(2,5-3-4-8(10)11)6-7-15(12,13)14/h3-7H2,1-2H3,(H-,10,11,12,13,14)
InChIKeyKKIBWIWOVKVSDS-UHFFFAOYSA-N
XLogP-0.53
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate?
The IUPAC name of 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate (CID 140741616) is 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate is C[N+](C)(CCCC(=O)O)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate?
The InChIKey is KKIBWIWOVKVSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c1-9(2,5-3-4-8(10)11)6-7-15(12,13)14/h3-7H2,1-2H3,(H-,10,11,12,13,14).
What are the key properties of 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate?
2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate has a molecular weight of 239.29 g/mol, XLogP of -0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxypropyl(dimethyl)azaniumyl]ethanesulfonate is sourced from PubChem (CID 140741616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).