bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride

C35H43ClN6O5S — CID 173109955

IUPACbis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride
SMILESCS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl
InChIInChI=1S/2C17H19N3O.CH4O3S.ClH/c2*1-13-5-7-14(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*2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4);1H
InChIKeyHVLOXITVIMIUCO-UHFFFAOYSA-N
MW695.29 g/mol
LogP5.61
Rot. Bonds8

About bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride

bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride (PubChem CID 173109955) has the molecular formula C35H43ClN6O5S and a molecular weight of 695.29 g/mol. Its IUPAC name is bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride.

Molecular Properties

Compound Namebis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride
PubChem CID173109955
Molecular FormulaC35H43ClN6O5S
Molecular Weight695.29 g/mol
Exact Mass694.27
IUPAC Namebis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride
SMILESCS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl
InChIInChI=1S/2C17H19N3O.CH4O3S.ClH/c2*1-13-5-7-14(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*2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4);1H
InChIKeyHVLOXITVIMIUCO-UHFFFAOYSA-N
XLogP5.61
TPSA150.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.29
LogP ≤ 55.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Phentolamine
CID 5775
Phentolamine Methanesulfonate
CID 91430
Phentolamine Hydrochloride
CID 5702144
3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol; acetic acid
CID 45792519
[3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenyl] hydrogen sulfate
CID 154699818
CID 657359
CID 657359
Phentolamine, methane sulfonate
CID 517293
Phentolamin hydrochloride
CID 129674677
Phentolamine dihydrochloride
CID 129730601
3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol chloride
CID 19386760
CID 21116716
CID 21116716
4,5-dihydro-1H-imidazol-2-ylmethyl-(3-hydroxyphenyl)-methyl-(4-methylphenyl)azanium
CID 21299544

Frequently Asked Questions

What is the IUPAC name of bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride?
The IUPAC name of bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride (CID 173109955) is bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride.
What is the SMILES notation for bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride?
The canonical SMILES for bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride is CS(=O)(=O)O.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.Cl.
What is the InChIKey of bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride?
The InChIKey is HVLOXITVIMIUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19N3O.CH4O3S.ClH/c2*1-13-5-7-14(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*2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4);1H.
What are the key properties of bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride?
bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride has a molecular weight of 695.29 g/mol, XLogP of 5.61, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol);methanesulfonic acid;hydrochloride is sourced from PubChem (CID 173109955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).