4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid

C43H44F4N3O7S+ — CID 170937065

About 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid

4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid (PubChem CID 170937065) has the molecular formula C43H44F4N3O7S+ and a molecular weight of 822.90 g/mol. Its IUPAC name is 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid
• PubChem CID: 170937065
• Molecular Formula: C43H44F4N3O7S+
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.28
• IUPAC Name: 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid
• SMILES: CC1=CC(C)(C)N2CCCc3c4c(cc1c32)C(c1c(F)c(F)c(F)c(F)c1C(=O)N(C)CCCC(=O)O)=c1cc2c3c(c1O4)CCC[N+]=3C(C)(C)C=C2CS(=O)(=O)O
• InChI: InChI=1S/C43H43F4N3O7S/c1-21-18-42(2,3)49-14-7-10-23-37(49)25(21)16-27-30(31-32(34(45)36(47)35(46)33(31)44)41(53)48(6)13-9-12-29(51)52)28-17-26-22(20-58(54,55)56)19-43(4,5)50-15-8-11-24(38(26)50)40(28)57-39(23)27/h16-19H,7-15,20H2,1-6H3,(H-,51,52,54,55,56)/p+1
• InChIKey: AEJHHYYBLGWUDM-UHFFFAOYSA-O
• XLogP: 5.98
• TPSA: 127.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid?

The IUPAC name of 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid (CID 170937065) is 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid.

What is the SMILES notation for 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid?

The canonical SMILES for 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid is CC1=CC(C)(C)N2CCCc3c4c(cc1c32)C(c1c(F)c(F)c(F)c(F)c1C(=O)N(C)CCCC(=O)O)=c1cc2c3c(c1O4)CCC[N+]=3C(C)(C)C=C2CS(=O)(=O)O.

What is the InChIKey of 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid?

The InChIKey is AEJHHYYBLGWUDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H43F4N3O7S/c1-21-18-42(2,3)49-14-7-10-23-37(49)25(21)16-27-30(31-32(34(45)36(47)35(46)33(31)44)41(53)48(6)13-9-12-29(51)52)28-17-26-22(20-58(54,55)56)19-43(4,5)50-15-8-11-24(38(26)50)40(28)57-39(23)27/h16-19H,7-15,20H2,1-6H3,(H-,51,52,54,55,56)/p+1.

What are the key properties of 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid?

4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid has a molecular weight of 822.90 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl-[2,3,4,5-tetrafluoro-6-[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 170937065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).