2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid

C11H21F3N4O6S2 — CID 175912587

IUPAC2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCCNC(CS(=O)(=O)O)C(NCC)c1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H20N4O3S.CHF3O3S/c1-3-11-8(7-18(15,16)17)9(12-4-2)10-13-5-6-14-10;2-1(3,4)8(5,6)7/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H,13,14)(H,15,16,17);(H,5,6,7)
InChIKeyVZIPSSUQGCEQOQ-UHFFFAOYSA-N
MW426.44 g/mol
LogP0.32
Rot. Bonds8

About 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid

2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175912587) has the molecular formula C11H21F3N4O6S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175912587
Molecular FormulaC11H21F3N4O6S2
Molecular Weight426.44 g/mol
Exact Mass426.09
IUPAC Name2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCCNC(CS(=O)(=O)O)C(NCC)c1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H20N4O3S.CHF3O3S/c1-3-11-8(7-18(15,16)17)9(12-4-2)10-13-5-6-14-10;2-1(3,4)8(5,6)7/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H,13,14)(H,15,16,17);(H,5,6,7)
InChIKeyVZIPSSUQGCEQOQ-UHFFFAOYSA-N
XLogP0.32
TPSA161.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175912587) is 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is CCNC(CS(=O)(=O)O)C(NCC)c1ncc[nH]1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is VZIPSSUQGCEQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O3S.CHF3O3S/c1-3-11-8(7-18(15,16)17)9(12-4-2)10-13-5-6-14-10;2-1(3,4)8(5,6)7/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H,13,14)(H,15,16,17);(H,5,6,7).
What are the key properties of 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 426.44 g/mol, XLogP of 0.32, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethylamino)-3-(1H-imidazol-2-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175912587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).