4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid

C42H56N4O14S4+2 — CID 146212603

About 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid

4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid (PubChem CID 146212603) has the molecular formula C42H56N4O14S4+2 and a molecular weight of 969.19 g/mol. Its IUPAC name is 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid
• PubChem CID: 146212603
• Molecular Formula: C42H56N4O14S4+2
• Molecular Weight: 969.19 g/mol
• Exact Mass: 968.27
• IUPAC Name: 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid
• SMILES: C[n+]1ccn(CCCCS(=O)(=O)O)c1C1=c2cc3c(cc2C(C)(C)c2cc4c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N4CCS(=O)(=O)O)=[N+](CCCC(=O)O)C(C)(C)C=C3CS(=O)(=O)O
• InChI: InChI=1S/C42H54N4O14S4/c1-40(2)23-27(25-63(55,56)57)29-19-31-33(21-35(29)45(40)13-10-11-37(47)48)42(5,6)34-22-36-30(28(26-64(58,59)60)24-41(3,4)46(36)16-18-62(52,53)54)20-32(34)38(31)39-43(7)14-15-44(39)12-8-9-17-61(49,50)51/h14-15,19-24H,8-13,16-18,25-26H2,1-7H3,(H3-2,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/p+2
• InChIKey: WZJIQJOVHJLOLA-UHFFFAOYSA-P
• XLogP: 2.04
• TPSA: 269.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.19
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid?

The IUPAC name of 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid (CID 146212603) is 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid.

What is the SMILES notation for 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid?

The canonical SMILES for 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid is C[n+]1ccn(CCCCS(=O)(=O)O)c1C1=c2cc3c(cc2C(C)(C)c2cc4c(cc21)C(CS(=O)(=O)O)=CC(C)(C)N4CCS(=O)(=O)O)=[N+](CCCC(=O)O)C(C)(C)C=C3CS(=O)(=O)O.

What is the InChIKey of 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid?

The InChIKey is WZJIQJOVHJLOLA-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H54N4O14S4/c1-40(2)23-27(25-63(55,56)57)29-19-31-33(21-35(29)45(40)13-10-11-37(47)48)42(5,6)34-22-36-30(28(26-64(58,59)60)24-41(3,4)46(36)16-18-62(52,53)54)20-32(34)38(31)39-43(7)14-15-44(39)12-8-9-17-61(49,50)51/h14-15,19-24H,8-13,16-18,25-26H2,1-7H3,(H3-2,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/p+2.

What are the key properties of 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid?

4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid has a molecular weight of 969.19 g/mol, XLogP of 2.04, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,2,7,7,19,19-hexamethyl-13-[1-methyl-3-(4-sulfobutyl)imidazol-1-ium-2-yl]-20-(2-sulfoethyl)-9,17-bis(sulfomethyl)-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,8,10,12,14,16(21),17-nonaen-6-yl]butanoic acid is sourced from PubChem (CID 146212603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).