3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium

C32H35Cl2N2O10S- — CID 90187281

About 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium

3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium (PubChem CID 90187281) has the molecular formula C32H35Cl2N2O10S- and a molecular weight of 710.61 g/mol. Its IUPAC name is 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 90187281
• Molecular Formula: C32H35Cl2N2O10S-
• Molecular Weight: 710.61 g/mol
• Exact Mass: 709.14
• IUPAC Name: 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(N(CC(=O)OC(C)(C)C)S(=O)[O-])c(OCC3CC3)c2)cc1OC
• InChI: InChI=1S/C32H36Cl2N2O10S/c1-32(2,3)46-30(37)17-36(47(40)41)25-10-8-21(13-28(25)44-18-19-6-7-19)31(38)45-27(14-22-23(33)15-35(39)16-24(22)34)20-9-11-26(42-4)29(12-20)43-5/h8-13,15-16,19,27H,6-7,14,17-18H2,1-5H3,(H,40,41)/p-1
• InChIKey: WXZYGSOHHQWANU-UHFFFAOYSA-M
• XLogP: 5.52
• TPSA: 150.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium (CID 90187281) is 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(N(CC(=O)OC(C)(C)C)S(=O)[O-])c(OCC3CC3)c2)cc1OC.

What is the InChIKey of 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium?

The InChIKey is WXZYGSOHHQWANU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36Cl2N2O10S/c1-32(2,3)46-30(37)17-36(47(40)41)25-10-8-21(13-28(25)44-18-19-6-7-19)31(38)45-27(14-22-23(33)15-35(39)16-24(22)34)20-9-11-26(42-4)29(12-20)43-5/h8-13,15-16,19,27H,6-7,14,17-18H2,1-5H3,(H,40,41)/p-1.

What are the key properties of 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium?

3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium has a molecular weight of 710.61 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]benzoyl]oxy-2-(3,4-dimethoxyphenyl)ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 90187281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).