3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium

C8H18NO5S+ — CID 89434832

IUPAC3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium
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)/p+1
InChIKeyKKIBWIWOVKVSDS-UHFFFAOYSA-O
MW240.30 g/mol
LogP-0.18
Rot. Bonds7

About 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium

3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium (PubChem CID 89434832) has the molecular formula C8H18NO5S+ and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium
PubChem CID89434832
Molecular FormulaC8H18NO5S+
Molecular Weight240.30 g/mol
Exact Mass240.09
IUPAC Name3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium
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)/p+1
InChIKeyKKIBWIWOVKVSDS-UHFFFAOYSA-O
XLogP-0.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium (CID 89434832) is 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium is C[N+](C)(CCCC(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium?
The InChIKey is KKIBWIWOVKVSDS-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium?
3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium has a molecular weight of 240.30 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-(2-sulfoethyl)azanium is sourced from PubChem (CID 89434832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).