[13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid

C34H40N5O8S2+ — CID 122591623

About [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid

[13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid (PubChem CID 122591623) has the molecular formula C34H40N5O8S2+ and a molecular weight of 710.86 g/mol. Its IUPAC name is [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid
• PubChem CID: 122591623
• Molecular Formula: C34H40N5O8S2+
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.23
• IUPAC Name: [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid
• SMILES: CCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1nccn1CC(N)=O)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2CS(=O)(=O)O
• InChI: InChI=1S/C34H39N5O8S2/c1-7-38-26-13-28-24(11-22(26)20(15-33(38,3)4)18-48(41,42)43)31(32-36-9-10-37(32)17-30(35)40)25-12-23-21(19-49(44,45)46)16-34(5,6)39(8-2)27(23)14-29(25)47-28/h9-16H,7-8,17-19H2,1-6H3,(H3-,35,40,41,42,43,44,45,46)/p+1
• InChIKey: FFHZLXKAWBMLBK-UHFFFAOYSA-O
• XLogP: 2.19
• TPSA: 185.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid?

The IUPAC name of [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid (CID 122591623) is [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid.

What is the SMILES notation for [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid?

The canonical SMILES for [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid is CCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1nccn1CC(N)=O)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2CS(=O)(=O)O.

What is the InChIKey of [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid?

The InChIKey is FFHZLXKAWBMLBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H39N5O8S2/c1-7-38-26-13-28-24(11-22(26)20(15-33(38,3)4)18-48(41,42)43)31(32-36-9-10-37(32)17-30(35)40)25-12-23-21(19-49(44,45)46)16-34(5,6)39(8-2)27(23)14-29(25)47-28/h9-16H,7-8,17-19H2,1-6H3,(H3-,35,40,41,42,43,44,45,46)/p+1.

What are the key properties of [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid?

[13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid has a molecular weight of 710.86 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [13-[1-(2-amino-2-oxoethyl)imidazol-2-yl]-6,20-diethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid is sourced from PubChem (CID 122591623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).