3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride

C11H22Cl2N4OS — CID 154896444

IUPAC3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCl.Cl.Cn1ccnc1SCCNCC1(O)CCNC1
InChIInChI=1S/C11H20N4OS.2ClH/c1-15-6-4-14-10(15)17-7-5-13-9-11(16)2-3-12-8-11;;/h4,6,12-13,16H,2-3,5,7-9H2,1H3;2*1H
InChIKeyIWYJWRTXJMOOEY-UHFFFAOYSA-N
MW329.30 g/mol
LogP0.67
Rot. Bonds6

About 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride

3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 154896444) has the molecular formula C11H22Cl2N4OS and a molecular weight of 329.30 g/mol. Its IUPAC name is 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
PubChem CID154896444
Molecular FormulaC11H22Cl2N4OS
Molecular Weight329.30 g/mol
Exact Mass328.09
IUPAC Name3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCl.Cl.Cn1ccnc1SCCNCC1(O)CCNC1
InChIInChI=1S/C11H20N4OS.2ClH/c1-15-6-4-14-10(15)17-7-5-13-9-11(16)2-3-12-8-11;;/h4,6,12-13,16H,2-3,5,7-9H2,1H3;2*1H
InChIKeyIWYJWRTXJMOOEY-UHFFFAOYSA-N
XLogP0.67
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride (CID 154896444) is 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride is Cl.Cl.Cn1ccnc1SCCNCC1(O)CCNC1.
What is the InChIKey of 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is IWYJWRTXJMOOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS.2ClH/c1-15-6-4-14-10(15)17-7-5-13-9-11(16)2-3-12-8-11;;/h4,6,12-13,16H,2-3,5,7-9H2,1H3;2*1H.
What are the key properties of 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride?
3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 329.30 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methylimidazol-2-yl)sulfanylethylamino]methyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 154896444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).