4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride

C26H33Cl2N3O2S — CID 174497542

About 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride

4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride (PubChem CID 174497542) has the molecular formula C26H33Cl2N3O2S and a molecular weight of 522.54 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride
• PubChem CID: 174497542
• Molecular Formula: C26H33Cl2N3O2S
• Molecular Weight: 522.54 g/mol
• Exact Mass: 521.17
• IUPAC Name: 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride
• SMILES: Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1CSc1ccc(C(=O)O)cc1.Cl.Cl
• InChI: InChI=1S/C26H31N3O2S.2ClH/c1-16(2)12-24-22(14-28)25(19-6-4-18(13-27)5-7-19)23(17(3)29-24)15-32-21-10-8-20(9-11-21)26(30)31;;/h4-11,16H,12-15,27-28H2,1-3H3,(H,30,31);2*1H
• InChIKey: FJAUOHPYIRQFRR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 102.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride?

The IUPAC name of 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride (CID 174497542) is 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride.

What is the SMILES notation for 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride?

The canonical SMILES for 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1CSc1ccc(C(=O)O)cc1.Cl.Cl.

What is the InChIKey of 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride?

The InChIKey is FJAUOHPYIRQFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.2ClH/c1-16(2)12-24-22(14-28)25(19-6-4-18(13-27)5-7-19)23(17(3)29-24)15-32-21-10-8-20(9-11-21)26(30)31;;/h4-11,16H,12-15,27-28H2,1-3H3,(H,30,31);2*1H.

What are the key properties of 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride?

4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride has a molecular weight of 522.54 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 174497542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).