sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate

C32H34N3NaO2S — CID 23719067

About sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate

sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate (PubChem CID 23719067) has the molecular formula C32H34N3NaO2S and a molecular weight of 547.70 g/mol. Its IUPAC name is sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate.

Molecular Properties

• Compound Name: sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
• PubChem CID: 23719067
• Molecular Formula: C32H34N3NaO2S
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.23
• IUPAC Name: sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
• SMILES: CN(Cc1ccc(C2CCCCC2)cc1)c1ccc(-c2csc(N(C)Cc3ccc(C(=O)[O-])cc3)n2)cc1.[Na+]
• InChI: InChI=1S/C32H35N3O2S.Na/c1-34(20-23-8-12-26(13-9-23)25-6-4-3-5-7-25)29-18-16-27(17-19-29)30-22-38-32(33-30)35(2)21-24-10-14-28(15-11-24)31(36)37;/h8-19,22,25H,3-7,20-21H2,1-2H3,(H,36,37);/q;+1/p-1
• InChIKey: FEVKKQSECFSYRA-UHFFFAOYSA-M
• XLogP: 3.50
• TPSA: 59.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate?

The IUPAC name of sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate (CID 23719067) is sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate.

What is the SMILES notation for sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate?

The canonical SMILES for sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate is CN(Cc1ccc(C2CCCCC2)cc1)c1ccc(-c2csc(N(C)Cc3ccc(C(=O)[O-])cc3)n2)cc1.[Na+].

What is the InChIKey of sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate?

The InChIKey is FEVKKQSECFSYRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35N3O2S.Na/c1-34(20-23-8-12-26(13-9-23)25-6-4-3-5-7-25)29-18-16-27(17-19-29)30-22-38-32(33-30)35(2)21-24-10-14-28(15-11-24)31(36)37;/h8-19,22,25H,3-7,20-21H2,1-2H3,(H,36,37);/q;+1/p-1.

What are the key properties of sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate?

sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate has a molecular weight of 547.70 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate is sourced from PubChem (CID 23719067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).