3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate

C11H23NO11S3 — CID 162697338

IUPAC3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
SMILESO=C(O)C[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C11H23NO11S3/c13-11(14)10-12(4-1-7-24(15,16)17,5-2-8-25(18,19)20)6-3-9-26(21,22)23/h1-10H2,(H3-,13,14,15,16,17,18,19,20,21,22,23)
InChIKeyRFQSVYILTMHOLV-UHFFFAOYSA-N
MW441.50 g/mol
LogP-1.62
Rot. Bonds14

About 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate

3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate (PubChem CID 162697338) has the molecular formula C11H23NO11S3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
PubChem CID162697338
Molecular FormulaC11H23NO11S3
Molecular Weight441.50 g/mol
Exact Mass441.04
IUPAC Name3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
SMILESO=C(O)C[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C11H23NO11S3/c13-11(14)10-12(4-1-7-24(15,16)17,5-2-8-25(18,19)20)6-3-9-26(21,22)23/h1-10H2,(H3-,13,14,15,16,17,18,19,20,21,22,23)
InChIKeyRFQSVYILTMHOLV-UHFFFAOYSA-N
XLogP-1.62
TPSA203.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate (CID 162697338) is 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate is O=C(O)C[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The InChIKey is RFQSVYILTMHOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO11S3/c13-11(14)10-12(4-1-7-24(15,16)17,5-2-8-25(18,19)20)6-3-9-26(21,22)23/h1-10H2,(H3-,13,14,15,16,17,18,19,20,21,22,23).
What are the key properties of 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate has a molecular weight of 441.50 g/mol, XLogP of -1.62, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 162697338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).