2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride

C48H37ClF26N2O3 — CID 71722921

About 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride

2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride (PubChem CID 71722921) has the molecular formula C48H37ClF26N2O3 and a molecular weight of 1219.24 g/mol. Its IUPAC name is 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride.

Molecular Properties

• Compound Name: 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride
• PubChem CID: 71722921
• Molecular Formula: C48H37ClF26N2O3
• Molecular Weight: 1219.24 g/mol
• Exact Mass: 1218.21
• IUPAC Name: 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride
• SMILES: CC1=CC(C)(C)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3c(cc21)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C=C2C.[Cl-]
• InChI: InChI=1S/C48H36F26N2O3.ClH/c1-21-19-35(3,4)75(13-11-37(49,50)39(53,54)41(57,58)43(61,62)45(65,66)47(69,70)71)29-17-31-27(15-25(21)29)33(23-9-7-8-10-24(23)34(77)78)28-16-26-22(2)20-36(5,6)76(30(26)18-32(28)79-31)14-12-38(51,52)40(55,56)42(59,60)44(63,64)46(67,68)48(72,73)74;/h7-10,15-20H,11-14H2,1-6H3;1H
• InChIKey: GUZVBSKFTXIYBE-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 52.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.24
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride?

The IUPAC name of 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride (CID 71722921) is 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride.

What is the SMILES notation for 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride?

The canonical SMILES for 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride is CC1=CC(C)(C)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3c(cc21)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)C=C2C.[Cl-].

What is the InChIKey of 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride?

The InChIKey is GUZVBSKFTXIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F26N2O3.ClH/c1-21-19-35(3,4)75(13-11-37(49,50)39(53,54)41(57,58)43(61,62)45(65,66)47(69,70)71)29-17-31-27(15-25(21)29)33(23-9-7-8-10-24(23)34(77)78)28-16-26-22(2)20-36(5,6)76(30(26)18-32(28)79-31)14-12-38(51,52)40(55,56)42(59,60)44(63,64)46(67,68)48(72,73)74;/h7-10,15-20H,11-14H2,1-6H3;1H.

What are the key properties of 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride?

2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride has a molecular weight of 1219.24 g/mol, XLogP of 11.69, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-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]benzoic acid chloride is sourced from PubChem (CID 71722921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).