[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium

C34H43N4O10S2+ — CID 91206059

About [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium

[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium (PubChem CID 91206059) has the molecular formula C34H43N4O10S2+ and a molecular weight of 731.87 g/mol. Its IUPAC name is [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium.

Molecular Properties

• Compound Name: [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium
• PubChem CID: 91206059
• Molecular Formula: C34H43N4O10S2+
• Molecular Weight: 731.87 g/mol
• Exact Mass: 731.24
• IUPAC Name: [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium
• SMILES: CCN(CC(CS(=O)(=O)O)[N+](CC)(CS(=O)(=O)O)c1ccc(-c2cc(OC)cc(OC)c2)nc1)c1ccc(-c2cc(OC)cc(OC)c2)nc1
• InChI: InChI=1S/C34H42N4O10S2/c1-7-37(26-9-11-33(35-19-26)24-13-29(45-3)17-30(14-24)46-4)21-28(22-49(39,40)41)38(8-2,23-50(42,43)44)27-10-12-34(36-20-27)25-15-31(47-5)18-32(16-25)48-6/h9-20,28H,7-8,21-23H2,1-6H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: ATGUSWLJYBWHOA-UHFFFAOYSA-O
• XLogP: 4.80
• TPSA: 174.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.87
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium?

The IUPAC name of [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium (CID 91206059) is [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium.

What is the SMILES notation for [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium?

The canonical SMILES for [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium is CCN(CC(CS(=O)(=O)O)[N+](CC)(CS(=O)(=O)O)c1ccc(-c2cc(OC)cc(OC)c2)nc1)c1ccc(-c2cc(OC)cc(OC)c2)nc1.

What is the InChIKey of [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium?

The InChIKey is ATGUSWLJYBWHOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H42N4O10S2/c1-7-37(26-9-11-33(35-19-26)24-13-29(45-3)17-30(14-24)46-4)21-28(22-49(39,40)41)38(8-2,23-50(42,43)44)27-10-12-34(36-20-27)25-15-31(47-5)18-32(16-25)48-6/h9-20,28H,7-8,21-23H2,1-6H3,(H-,39,40,41,42,43,44)/p+1.

What are the key properties of [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium?

[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium has a molecular weight of 731.87 g/mol, XLogP of 4.80, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3,5-dimethoxyphenyl)-3-pyridinyl]-[1-[[6-(3,5-dimethoxyphenyl)-3-pyridinyl]-ethylamino]-3-sulfopropan-2-yl]-ethyl-(sulfomethyl)azanium is sourced from PubChem (CID 91206059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).