ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

C42H49Cl4N4O5S+ — CID 58350918

About ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate

ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (PubChem CID 58350918) has the molecular formula C42H49Cl4N4O5S+ and a molecular weight of 863.76 g/mol. Its IUPAC name is ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
• PubChem CID: 58350918
• Molecular Formula: C42H49Cl4N4O5S+
• Molecular Weight: 863.76 g/mol
• Exact Mass: 861.22
• IUPAC Name: ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
• SMILES: CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=c2cc3c(cc2Oc2cc4c(cc21)C(C)=CC(C)(C)N4CC)=[N+](CC)C(C)(C)C=C3CS(=O)(=O)N(C)CCNC
• InChI: InChI=1S/C42H49Cl4N4O5S/c1-11-49-29-18-31-27(16-25(29)23(4)20-41(49,5)6)33(34-35(40(51)54-13-3)37(44)39(46)38(45)36(34)43)28-17-26-24(22-56(52,53)48(10)15-14-47-9)21-42(7,8)50(12-2)30(26)19-32(28)55-31/h16-21,47H,11-15,22H2,1-10H3/q+1
• InChIKey: IYEUOOSGUQWJLW-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.76
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?

The IUPAC name of ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate (CID 58350918) is ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate.

What is the SMILES notation for ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?

The canonical SMILES for ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=c2cc3c(cc2Oc2cc4c(cc21)C(C)=CC(C)(C)N4CC)=[N+](CC)C(C)(C)C=C3CS(=O)(=O)N(C)CCNC.

What is the InChIKey of ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?

The InChIKey is IYEUOOSGUQWJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49Cl4N4O5S/c1-11-49-29-18-31-27(16-25(29)23(4)20-41(49,5)6)33(34-35(40(51)54-13-3)37(44)39(46)38(45)36(34)43)28-17-26-24(22-56(52,53)48(10)15-14-47-9)21-42(7,8)50(12-2)30(26)19-32(28)55-31/h16-21,47H,11-15,22H2,1-10H3/q+1.

What are the key properties of ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate?

ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate has a molecular weight of 863.76 g/mol, XLogP of 8.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate is sourced from PubChem (CID 58350918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).