2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide

C11H22N2O2S — CID 169209890

IUPAC2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide
SMILESCCC(OC)c1[nH]cc[n+]1CCCSC.[OH-]
InChIInChI=1S/C11H20N2OS.H2O/c1-4-10(14-2)11-12-6-8-13(11)7-5-9-15-3;/h6,8,10H,4-5,7,9H2,1-3H3;1H2
InChIKeySGYHJHGMQSVWKP-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.98
Rot. Bonds7

About 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide

2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide (PubChem CID 169209890) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide.

Molecular Properties

Compound Name2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide
PubChem CID169209890
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide
SMILESCCC(OC)c1[nH]cc[n+]1CCCSC.[OH-]
InChIInChI=1S/C11H20N2OS.H2O/c1-4-10(14-2)11-12-6-8-13(11)7-5-9-15-3;/h6,8,10H,4-5,7,9H2,1-3H3;1H2
InChIKeySGYHJHGMQSVWKP-UHFFFAOYSA-N
XLogP1.98
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methoxyethyl)-3-methyl-1H-imidazol-3-ium
CID 69811396
2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-4-(methylthio)butanamide
CID 91763602
2-(2-fluoro-1-methoxyethyl)-3-methyl-1H-imidazol-3-ium
CID 91234322
2-(1-methoxypropyl)-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 176072683
2-[2-[3-(2-methylpropoxy)propylsulfanyl]ethyl]-1H-imidazole
CID 23554283
3-(2-ethoxyethyl)-2-ethyl-1H-imidazol-3-ium
CID 52146170
2-(1-ethoxyethyl)-1H-imidazole
CID 54595734
2-(1-methoxypropyl)-1H-imidazole
CID 57082961
2-[(1S)-1-ethoxy-2-methylpropyl]-1H-imidazole
CID 58469139
2-(1-methoxyethyl)-1H-imidazole
CID 67434893
3-[3-[2-(1H-imidazol-2-yl)ethylsulfanyl]propoxy]propan-1-ol
CID 68024389
2-(1-ethoxy-2-methylpropyl)-1H-imidazole
CID 68221670

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide?
The IUPAC name of 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide (CID 169209890) is 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide.
What is the SMILES notation for 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide?
The canonical SMILES for 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide is CCC(OC)c1[nH]cc[n+]1CCCSC.[OH-].
What is the InChIKey of 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide?
The InChIKey is SGYHJHGMQSVWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS.H2O/c1-4-10(14-2)11-12-6-8-13(11)7-5-9-15-3;/h6,8,10H,4-5,7,9H2,1-3H3;1H2.
What are the key properties of 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide?
2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide has a molecular weight of 246.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypropyl)-3-(3-methylsulfanylpropyl)-1H-imidazol-3-ium hydroxide is sourced from PubChem (CID 169209890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).