4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde

C15H20N3OS+ — CID 88916507

IUPAC4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde
SMILESCN(CCSc1n(C)cc[n+]1C)c1ccc(C=O)cc1
InChIInChI=1S/C15H20N3OS/c1-16(14-6-4-13(12-19)5-7-14)10-11-20-15-17(2)8-9-18(15)3/h4-9,12H,10-11H2,1-3H3/q+1
InChIKeyROGMOYPOBMHCDG-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.89
Rot. Bonds6

About 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde

4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde (PubChem CID 88916507) has the molecular formula C15H20N3OS+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde.

Molecular Properties

Compound Name4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde
PubChem CID88916507
Molecular FormulaC15H20N3OS+
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde
SMILESCN(CCSc1n(C)cc[n+]1C)c1ccc(C=O)cc1
InChIInChI=1S/C15H20N3OS/c1-16(14-6-4-13(12-19)5-7-14)10-11-20-15-17(2)8-9-18(15)3/h4-9,12H,10-11H2,1-3H3/q+1
InChIKeyROGMOYPOBMHCDG-UHFFFAOYSA-N
XLogP1.89
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde?
The IUPAC name of 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde (CID 88916507) is 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde.
What is the SMILES notation for 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde?
The canonical SMILES for 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde is CN(CCSc1n(C)cc[n+]1C)c1ccc(C=O)cc1.
What is the InChIKey of 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde?
The InChIKey is ROGMOYPOBMHCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3OS/c1-16(14-6-4-13(12-19)5-7-14)10-11-20-15-17(2)8-9-18(15)3/h4-9,12H,10-11H2,1-3H3/q+1.
What are the key properties of 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde?
4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde has a molecular weight of 290.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl-methylamino]benzaldehyde is sourced from PubChem (CID 88916507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).