2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride

C23H24Br2ClNO10 — CID 10078176

About 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride

2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride (PubChem CID 10078176) has the molecular formula C23H24Br2ClNO10 and a molecular weight of 669.70 g/mol. Its IUPAC name is 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride.

Molecular Properties

• Compound Name: 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride
• PubChem CID: 10078176
• Molecular Formula: C23H24Br2ClNO10
• Molecular Weight: 669.70 g/mol
• Exact Mass: 666.95
• IUPAC Name: 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride
• SMILES: COc1c(Br)c(C(=O)O)c(-c2c3c(c(OC)c(Br)c2C(=O)OCC[N+](C)(C)C)OCO3)c2c1OCO2.[Cl-]
• InChI: InChI=1S/C23H23Br2NO10.ClH/c1-26(2,3)6-7-32-23(29)13-11(17-21(36-9-34-17)19(31-5)15(13)25)10-12(22(27)28)14(24)18(30-4)20-16(10)33-8-35-20;/h6-9H2,1-5H3;1H
• InChIKey: DGYMAWPKQPDGGD-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride?

The IUPAC name of 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride (CID 10078176) is 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride.

What is the SMILES notation for 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride?

The canonical SMILES for 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride is COc1c(Br)c(C(=O)O)c(-c2c3c(c(OC)c(Br)c2C(=O)OCC[N+](C)(C)C)OCO3)c2c1OCO2.[Cl-].

What is the InChIKey of 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride?

The InChIKey is DGYMAWPKQPDGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2NO10.ClH/c1-26(2,3)6-7-32-23(29)13-11(17-21(36-9-34-17)19(31-5)15(13)25)10-12(22(27)28)14(24)18(30-4)20-16(10)33-8-35-20;/h6-9H2,1-5H3;1H.

What are the key properties of 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride?

2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride has a molecular weight of 669.70 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 10078176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).