sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate

C9H15N2NaO6S2 — CID 102041257

IUPACsodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCn1cc[n+](CCCS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C9H16N2O6S2.Na/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17;/h5-6,9H,1-4,7-8H2,(H-,12,13,14,15,16,17);/q;+1/p-1
InChIKeyQDJHXQLNKNREKY-UHFFFAOYSA-M
MW334.35 g/mol
LogP-4.35
Rot. Bonds8

About sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate

sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 102041257) has the molecular formula C9H15N2NaO6S2 and a molecular weight of 334.35 g/mol. Its IUPAC name is sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate
PubChem CID102041257
Molecular FormulaC9H15N2NaO6S2
Molecular Weight334.35 g/mol
Exact Mass334.03
IUPAC Namesodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCn1cc[n+](CCCS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C9H16N2O6S2.Na/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17;/h5-6,9H,1-4,7-8H2,(H-,12,13,14,15,16,17);/q;+1/p-1
InChIKeyQDJHXQLNKNREKY-UHFFFAOYSA-M
XLogP-4.35
TPSA123.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-4.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[3-(4-sulfonatobutyl)imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]butane-1-sulfonate
CID 102531374
3-[3-(11-hydroxyundecyl)imidazol-1-ium-1-yl]propane-1-sulfonate
CID 102339283
3-[3-(2-ethoxyethyl)imidazol-1-ium-1-yl]propane-1-sulfonate
CID 172815722
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
1-butyl-3-[3-(3-butylimidazol-1-ium-1-yl)propyl]imidazol-3-ium;bis(prop-2-ene-1-sulfonate)
CID 88537402
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
3-[3-[3-[(4-oxo-2,6-diphenyl-1,4λ5-oxaphosphinin-4-yl)amino]propyl]imidazol-1-ium-1-yl]propane-1-sulfonate
CID 154853355
CID 102264657
CID 102264657
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium
CID 132509484

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate?
The IUPAC name of sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate (CID 102041257) is sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate is O=S(=O)([O-])CCCn1cc[n+](CCCS(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate?
The InChIKey is QDJHXQLNKNREKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N2O6S2.Na/c12-18(13,14)7-1-3-10-5-6-11(9-10)4-2-8-19(15,16)17;/h5-6,9H,1-4,7-8H2,(H-,12,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate?
sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 334.35 g/mol, XLogP of -4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 102041257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).