2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid

C41H48N7O12S3+ — CID 164577234

About 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid

2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid (PubChem CID 164577234) has the molecular formula C41H48N7O12S3+ and a molecular weight of 927.07 g/mol. Its IUPAC name is 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid
• PubChem CID: 164577234
• Molecular Formula: C41H48N7O12S3+
• Molecular Weight: 927.07 g/mol
• Exact Mass: 926.25
• IUPAC Name: 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid
• SMILES: CN(CCS(=O)(=O)O)C(=O)c1cc(C(=O)NCCCN=[N+]=[N-])ccc1C1=c2cc3c(cc2Oc2cc4c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N4C)=[N+](C)C(C)(C)C=C3CS(=O)(=O)O
• InChI: InChI=1S/C41H47N7O12S3/c1-40(2)20-25(22-62(54,55)56)28-16-31-35(18-33(28)47(40)6)60-36-19-34-29(26(23-63(57,58)59)21-41(3,4)48(34)7)17-32(36)37(31)27-10-9-24(38(49)43-11-8-12-44-45-42)15-30(27)39(50)46(5)13-14-61(51,52)53/h9-10,15-21H,8,11-14,22-23H2,1-7H3,(H3-,43,49,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: WXUQMQIKJGTUON-UHFFFAOYSA-O
• XLogP: 3.11
• TPSA: 276.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.07
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid?

The IUPAC name of 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid (CID 164577234) is 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid?

The canonical SMILES for 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C(=O)c1cc(C(=O)NCCCN=[N+]=[N-])ccc1C1=c2cc3c(cc2Oc2cc4c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N4C)=[N+](C)C(C)(C)C=C3CS(=O)(=O)O.

What is the InChIKey of 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid?

The InChIKey is WXUQMQIKJGTUON-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H47N7O12S3/c1-40(2)20-25(22-62(54,55)56)28-16-31-35(18-33(28)47(40)6)60-36-19-34-29(26(23-63(57,58)59)21-41(3,4)48(34)7)17-32(36)37(31)27-10-9-24(38(49)43-11-8-12-44-45-42)15-30(27)39(50)46(5)13-14-61(51,52)53/h9-10,15-21H,8,11-14,22-23H2,1-7H3,(H3-,43,49,51,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid?

2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid has a molecular weight of 927.07 g/mol, XLogP of 3.11, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-azidopropylcarbamoyl)-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-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]benzoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 164577234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).