4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid

C10H18F3N3O6S2 — CID 175060384

IUPAC4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC(N)c1nccn1CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H17N3O3S.CHF3O3S/c1-8(10)9-11-4-6-12(9)5-2-3-7-16(13,14)15;2-1(3,4)8(5,6)7/h4,6,8H,2-3,5,7,10H2,1H3,(H,13,14,15);(H,5,6,7)
InChIKeyKDCGAMPYMURNCV-UHFFFAOYSA-N
MW397.40 g/mol
LogP0.96
Rot. Bonds6

About 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid

4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175060384) has the molecular formula C10H18F3N3O6S2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175060384
Molecular FormulaC10H18F3N3O6S2
Molecular Weight397.40 g/mol
Exact Mass397.06
IUPAC Name4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC(N)c1nccn1CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H17N3O3S.CHF3O3S/c1-8(10)9-11-4-6-12(9)5-2-3-7-16(13,14)15;2-1(3,4)8(5,6)7/h4,6,8H,2-3,5,7,10H2,1H3,(H,13,14,15);(H,5,6,7)
InChIKeyKDCGAMPYMURNCV-UHFFFAOYSA-N
XLogP0.96
TPSA152.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175060384) is 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid is CC(N)c1nccn1CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is KDCGAMPYMURNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S.CHF3O3S/c1-8(10)9-11-4-6-12(9)5-2-3-7-16(13,14)15;2-1(3,4)8(5,6)7/h4,6,8H,2-3,5,7,10H2,1H3,(H,13,14,15);(H,5,6,7).
What are the key properties of 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid?
4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 397.40 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)imidazol-1-yl]butane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175060384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).