3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate

C18H23N3O4S — CID 517293

IUPAC3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1ccc(N(CC2=NCC[NH2+]2)c2cccc(O)c2)cc1
InChIInChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)
InChIKeyOGIYDFVHFQEFKQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.98
Rot. Bonds4

About 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate

3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate (PubChem CID 517293) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate.

Molecular Properties

Compound Name3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate
PubChem CID517293
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1ccc(N(CC2=NCC[NH2+]2)c2cccc(O)c2)cc1
InChIInChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)
InChIKeyOGIYDFVHFQEFKQ-UHFFFAOYSA-N
XLogP0.98
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate 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 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate?
The IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate (CID 517293) is 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate.
What is the SMILES notation for 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate?
The canonical SMILES for 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate is CS(=O)(=O)[O-].Cc1ccc(N(CC2=NCC[NH2+]2)c2cccc(O)c2)cc1.
What is the InChIKey of 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate?
The InChIKey is OGIYDFVHFQEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4).
What are the key properties of 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate?
3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate has a molecular weight of 377.47 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-4-methylanilino]phenol;methanesulfonate is sourced from PubChem (CID 517293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).