ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate

C28H38N2O5S — CID 155294994

About ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate

ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate (PubChem CID 155294994) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate.

Molecular Properties

• Compound Name: ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate
• PubChem CID: 155294994
• Molecular Formula: C28H38N2O5S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.25
• IUPAC Name: ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate
• SMILES: CC[NH+](C(C)C)C(C)C.COc1ccc2cc(C(C)C(=O)Nc3cccc(S(=O)(=O)[O-])c3)ccc2c1
• InChI: InChI=1S/C20H19NO5S.C8H19N/c1-13(14-6-7-16-11-18(26-2)9-8-15(16)10-14)20(22)21-17-4-3-5-19(12-17)27(23,24)25;1-6-9(7(2)3)8(4)5/h3-13H,1-2H3,(H,21,22)(H,23,24,25);7-8H,6H2,1-5H3
• InChIKey: DXQJJBIBMVMCTI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 99.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate?

The IUPAC name of ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate (CID 155294994) is ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate.

What is the SMILES notation for ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate?

The canonical SMILES for ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate is CC[NH+](C(C)C)C(C)C.COc1ccc2cc(C(C)C(=O)Nc3cccc(S(=O)(=O)[O-])c3)ccc2c1.

What is the InChIKey of ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate?

The InChIKey is DXQJJBIBMVMCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S.C8H19N/c1-13(14-6-7-16-11-18(26-2)9-8-15(16)10-14)20(22)21-17-4-3-5-19(12-17)27(23,24)25;1-6-9(7(2)3)8(4)5/h3-13H,1-2H3,(H,21,22)(H,23,24,25);7-8H,6H2,1-5H3.

What are the key properties of ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate?

ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate has a molecular weight of 514.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-di(propan-2-yl)azanium;3-[2-(6-methoxynaphthalen-2-yl)propanoylamino]benzenesulfonate is sourced from PubChem (CID 155294994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).